(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S)-2-methyl-4-oxopentan-3-yl]-5-oxooctanamide;(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;(2S)-3-methyl-2-(methylamino)butanal;bis((4-methylphenyl)methyl N-[6-[[(2R,5S,8R,14S,20S,21S,22S,24E)-14-butan-2-yl-20-[(E)-but-2-en-2-yl]-8-[(4-chlorophenyl)methyl]-5,7,10,17,17,21,25-heptamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxycarbonyl-methylamino]hexyl]-N-methylcarbamate);molecular hydrogen

C274H464Cl2N22O91 — CID 165107636

IUPAC(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S)-2-methyl-4-oxopentan-3-yl]-5-oxooctanamide;(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;(2S)-3-methyl-2-(methylamino)butanal;bis((4-methylphenyl)methyl N-[6-[[(2R,5S,8R,14S,20S,21S,22S,24E)-14-butan-2-yl-20-[(E)-but-2-en-2-yl]-8-[(4-chlorophenyl)methyl]-5,7,10,17,17,21,25-heptamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxycarbonyl-methylamino]hexyl]-N-methylcarbamate);molecular hydrogen
SMILESC/C=C(\C)[C@H]1OC(=O)C(C)(C)NC(=O)[C@H](C(C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](OC(=O)N(C)CCCCCCN(C)C(=O)OCc2ccc(C)cc2)[C@@H]1C.C/C=C(\C)[C@H]1OC(=O)C(C)(C)NC(=O)[C@H](C(C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](OC(=O)N(C)CCCCCCN(C)C(=O)OCc2ccc(C)cc2)[C@@H]1C.CN[C@H](C=O)C(C)C.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)[C@@H](CCC(=O)N[C@H](C(C)=O)C(C)C)NC(=O)CCOCCCNC(=O)CCN1C(=O)C=CC1=O.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)[C@@H](CCC(=O)O)NC(=O)CCOCCCNC(=O)CCN1C(=O)C=CC1=O.[H][H]
InChIInChI=1S/C74H136N4O32.C68H125N3O32.2C63H94ClN7O13.C6H13NO.H2/c1-65(2)74(66(3)79)77-70(82)9-8-67(76-71(83)13-18-87-17-6-14-75-69(81)12-15-78-72(84)10-11-73(78)85)68(80)7-5-16-88-21-22-90-25-26-92-29-30-94-33-34-96-37-38-98-41-42-100-45-46-102-49-50-104-53-54-106-57-58-108-61-62-110-64-63-109-60-59-107-56-55-105-52-51-103-48-47-101-44-43-99-40-39-97-36-35-95-32-31-93-28-27-91-24-23-89-20-19-86-4;1-79-16-17-82-20-21-84-24-25-86-28-29-88-32-33-90-36-37-92-40-41-94-44-45-96-48-49-98-52-53-100-56-57-102-60-61-103-59-58-101-55-54-99-51-50-97-47-46-95-43-42-93-39-38-91-35-34-89-31-30-87-27-26-85-23-22-83-19-18-81-13-2-4-63(72)62(5-8-68(77)78)70-65(74)10-15-80-14-3-11-69-64(73)9-12-71-66(75)6-7-67(71)76;2*1-17-41(6)53-56(74)67-63(11,12)60(78)84-54(42(7)18-2)44(9)50(83-62(80)69(14)34-22-20-19-21-33-68(13)61(79)81-38-47-26-23-40(5)24-27-47)32-25-43(8)59(77)82-51(35-39(3)4)55(73)65-45(10)57(75)71(16)49(36-46-28-30-48(64)31-29-46)58(76)70(15)37-52(72)66-53;1-5(2)6(4-8)7-3;/h10-11,65,67,74H,5-9,12-64H2,1-4H3,(H,75,81)(H,76,83)(H,77,82);6-7,62H,2-5,8-61H2,1H3,(H,69,73)(H,70,74)(H,77,78);2*18,23-31,39,41,44-45,49-51,53-54H,17,19-22,32-38H2,1-16H3,(H,65,73)(H,66,72)(H,67,74);4-7H,1-3H3;1H/b;;2*42-18+,43-25+;;/t67-,74+;62-;2*41?,44-,45-,49+,50-,51+,53-,54+;6-;/m11001./s1
InChIKeyZKJHNXOEXKQICK-MSDXBTICSA-N
MW5593.70 g/mol
LogP18.19
Rot. Bonds216

About (4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S)-2-methyl-4-oxopentan-3-yl]-5-oxooctanamide;(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;(2S)-3-methyl-2-(methylamino)butanal;bis((4-methylphenyl)methyl N-[6-[[(2R,5S,8R,14S,20S,21S,22S,24E)-14-butan-2-yl-20-[(E)-but-2-en-2-yl]-8-[(4-chlorophenyl)methyl]-5,7,10,17,17,21,25-heptamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxycarbonyl-methylamino]hexyl]-N-methylcarbamate);molecular hydrogen

(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S)-2-methyl-4-oxopentan-3-yl]-5-oxooctanamide;(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;(2S)-3-methyl-2-(methylamino)butanal;bis((4-methylphenyl)methyl N-[6-[[(2R,5S,8R,14S,20S,21S,22S,24E)-14-butan-2-yl-20-[(E)-but-2-en-2-yl]-8-[(4-chlorophenyl)methyl]-5,7,10,17,17,21,25-heptamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxycarbonyl-methylamino]hexyl]-N-methylcarbamate);molecular hydrogen (PubChem CID 165107636) has the molecular formula C274H464Cl2N22O91 and a molecular weight of 5593.70 g/mol. Its IUPAC name is (4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S)-2-methyl-4-oxopentan-3-yl]-5-oxooctanamide;(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;(2S)-3-methyl-2-(methylamino)butanal;bis((4-methylphenyl)methyl N-[6-[[(2R,5S,8R,14S,20S,21S,22S,24E)-14-butan-2-yl-20-[(E)-but-2-en-2-yl]-8-[(4-chlorophenyl)methyl]-5,7,10,17,17,21,25-heptamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxycarbonyl-methylamino]hexyl]-N-methylcarbamate);molecular hydrogen.

Molecular Properties

Compound Name(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S)-2-methyl-4-oxopentan-3-yl]-5-oxooctanamide;(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;(2S)-3-methyl-2-(methylamino)butanal;bis((4-methylphenyl)methyl N-[6-[[(2R,5S,8R,14S,20S,21S,22S,24E)-14-butan-2-yl-20-[(E)-but-2-en-2-yl]-8-[(4-chlorophenyl)methyl]-5,7,10,17,17,21,25-heptamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxycarbonyl-methylamino]hexyl]-N-methylcarbamate);molecular hydrogen
PubChem CID165107636
Molecular FormulaC274H464Cl2N22O91
Molecular Weight5593.70 g/mol
Exact Mass5589.17
IUPAC Name(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S)-2-methyl-4-oxopentan-3-yl]-5-oxooctanamide;(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;(2S)-3-methyl-2-(methylamino)butanal;bis((4-methylphenyl)methyl N-[6-[[(2R,5S,8R,14S,20S,21S,22S,24E)-14-butan-2-yl-20-[(E)-but-2-en-2-yl]-8-[(4-chlorophenyl)methyl]-5,7,10,17,17,21,25-heptamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxycarbonyl-methylamino]hexyl]-N-methylcarbamate);molecular hydrogen
SMILESC/C=C(\C)[C@H]1OC(=O)C(C)(C)NC(=O)[C@H](C(C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](OC(=O)N(C)CCCCCCN(C)C(=O)OCc2ccc(C)cc2)[C@@H]1C.C/C=C(\C)[C@H]1OC(=O)C(C)(C)NC(=O)[C@H](C(C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](OC(=O)N(C)CCCCCCN(C)C(=O)OCc2ccc(C)cc2)[C@@H]1C.CN[C@H](C=O)C(C)C.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)[C@@H](CCC(=O)N[C@H](C(C)=O)C(C)C)NC(=O)CCOCCCNC(=O)CCN1C(=O)C=CC1=O.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)[C@@H](CCC(=O)O)NC(=O)CCOCCCNC(=O)CCN1C(=O)C=CC1=O.[H][H]
InChIInChI=1S/C74H136N4O32.C68H125N3O32.2C63H94ClN7O13.C6H13NO.H2/c1-65(2)74(66(3)79)77-70(82)9-8-67(76-71(83)13-18-87-17-6-14-75-69(81)12-15-78-72(84)10-11-73(78)85)68(80)7-5-16-88-21-22-90-25-26-92-29-30-94-33-34-96-37-38-98-41-42-100-45-46-102-49-50-104-53-54-106-57-58-108-61-62-110-64-63-109-60-59-107-56-55-105-52-51-103-48-47-101-44-43-99-40-39-97-36-35-95-32-31-93-28-27-91-24-23-89-20-19-86-4;1-79-16-17-82-20-21-84-24-25-86-28-29-88-32-33-90-36-37-92-40-41-94-44-45-96-48-49-98-52-53-100-56-57-102-60-61-103-59-58-101-55-54-99-51-50-97-47-46-95-43-42-93-39-38-91-35-34-89-31-30-87-27-26-85-23-22-83-19-18-81-13-2-4-63(72)62(5-8-68(77)78)70-65(74)10-15-80-14-3-11-69-64(73)9-12-71-66(75)6-7-67(71)76;2*1-17-41(6)53-56(74)67-63(11,12)60(78)84-54(42(7)18-2)44(9)50(83-62(80)69(14)34-22-20-19-21-33-68(13)61(79)81-38-47-26-23-40(5)24-27-47)32-25-43(8)59(77)82-51(35-39(3)4)55(73)65-45(10)57(75)71(16)49(36-46-28-30-48(64)31-29-46)58(76)70(15)37-52(72)66-53;1-5(2)6(4-8)7-3;/h10-11,65,67,74H,5-9,12-64H2,1-4H3,(H,75,81)(H,76,83)(H,77,82);6-7,62H,2-5,8-61H2,1H3,(H,69,73)(H,70,74)(H,77,78);2*18,23-31,39,41,44-45,49-51,53-54H,17,19-22,32-38H2,1-16H3,(H,65,73)(H,66,72)(H,67,74);4-7H,1-3H3;1H/b;;2*42-18+,43-25+;;/t67-,74+;62-;2*41?,44-,45-,49+,50-,51+,53-,54+;6-;/m11001./s1
InChIKeyZKJHNXOEXKQICK-MSDXBTICSA-N
XLogP18.19
TPSA1278.57 Ų
H-Bond Donors13
H-Bond Acceptors91
Rotatable Bonds216
Heavy Atoms389
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005593.70
LogP ≤ 518.19
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1091

Analyze (4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S)-2-methyl-4-oxopentan-3-yl]-5-oxooctanamide;(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;(2S)-3-methyl-2-(methylamino)butanal;bis((4-methylphenyl)methyl N-[6-[[(2R,5S,8R,14S,20S,21S,22S,24E)-14-butan-2-yl-20-[(E)-but-2-en-2-yl]-8-[(4-chlorophenyl)methyl]-5,7,10,17,17,21,25-heptamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxycarbonyl-methylamino]hexyl]-N-methylcarbamate);molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S)-2-methyl-4-oxopentan-3-yl]-5-oxooctanamide;(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;(2S)-3-methyl-2-(methylamino)butanal;bis((4-methylphenyl)methyl N-[6-[[(2R,5S,8R,14S,20S,21S,22S,24E)-14-butan-2-yl-20-[(E)-but-2-en-2-yl]-8-[(4-chlorophenyl)methyl]-5,7,10,17,17,21,25-heptamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxycarbonyl-methylamino]hexyl]-N-methylcarbamate);molecular hydrogen?
The IUPAC name of (4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S)-2-methyl-4-oxopentan-3-yl]-5-oxooctanamide;(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;(2S)-3-methyl-2-(methylamino)butanal;bis((4-methylphenyl)methyl N-[6-[[(2R,5S,8R,14S,20S,21S,22S,24E)-14-butan-2-yl-20-[(E)-but-2-en-2-yl]-8-[(4-chlorophenyl)methyl]-5,7,10,17,17,21,25-heptamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxycarbonyl-methylamino]hexyl]-N-methylcarbamate);molecular hydrogen (CID 165107636) is (4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S)-2-methyl-4-oxopentan-3-yl]-5-oxooctanamide;(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;(2S)-3-methyl-2-(methylamino)butanal;bis((4-methylphenyl)methyl N-[6-[[(2R,5S,8R,14S,20S,21S,22S,24E)-14-butan-2-yl-20-[(E)-but-2-en-2-yl]-8-[(4-chlorophenyl)methyl]-5,7,10,17,17,21,25-heptamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxycarbonyl-methylamino]hexyl]-N-methylcarbamate);molecular hydrogen.
What is the SMILES notation for (4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S)-2-methyl-4-oxopentan-3-yl]-5-oxooctanamide;(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;(2S)-3-methyl-2-(methylamino)butanal;bis((4-methylphenyl)methyl N-[6-[[(2R,5S,8R,14S,20S,21S,22S,24E)-14-butan-2-yl-20-[(E)-but-2-en-2-yl]-8-[(4-chlorophenyl)methyl]-5,7,10,17,17,21,25-heptamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxycarbonyl-methylamino]hexyl]-N-methylcarbamate);molecular hydrogen?
The canonical SMILES for (4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S)-2-methyl-4-oxopentan-3-yl]-5-oxooctanamide;(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;(2S)-3-methyl-2-(methylamino)butanal;bis((4-methylphenyl)methyl N-[6-[[(2R,5S,8R,14S,20S,21S,22S,24E)-14-butan-2-yl-20-[(E)-but-2-en-2-yl]-8-[(4-chlorophenyl)methyl]-5,7,10,17,17,21,25-heptamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxycarbonyl-methylamino]hexyl]-N-methylcarbamate);molecular hydrogen is C/C=C(\C)[C@H]1OC(=O)C(C)(C)NC(=O)[C@H](C(C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](OC(=O)N(C)CCCCCCN(C)C(=O)OCc2ccc(C)cc2)[C@@H]1C.C/C=C(\C)[C@H]1OC(=O)C(C)(C)NC(=O)[C@H](C(C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](OC(=O)N(C)CCCCCCN(C)C(=O)OCc2ccc(C)cc2)[C@@H]1C.CN[C@H](C=O)C(C)C.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)[C@@H](CCC(=O)N[C@H](C(C)=O)C(C)C)NC(=O)CCOCCCNC(=O)CCN1C(=O)C=CC1=O.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)[C@@H](CCC(=O)O)NC(=O)CCOCCCNC(=O)CCN1C(=O)C=CC1=O.[H][H].
What is the InChIKey of (4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S)-2-methyl-4-oxopentan-3-yl]-5-oxooctanamide;(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;(2S)-3-methyl-2-(methylamino)butanal;bis((4-methylphenyl)methyl N-[6-[[(2R,5S,8R,14S,20S,21S,22S,24E)-14-butan-2-yl-20-[(E)-but-2-en-2-yl]-8-[(4-chlorophenyl)methyl]-5,7,10,17,17,21,25-heptamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxycarbonyl-methylamino]hexyl]-N-methylcarbamate);molecular hydrogen?
The InChIKey is ZKJHNXOEXKQICK-MSDXBTICSA-N. The full InChI is InChI=1S/C74H136N4O32.C68H125N3O32.2C63H94ClN7O13.C6H13NO.H2/c1-65(2)74(66(3)79)77-70(82)9-8-67(76-71(83)13-18-87-17-6-14-75-69(81)12-15-78-72(84)10-11-73(78)85)68(80)7-5-16-88-21-22-90-25-26-92-29-30-94-33-34-96-37-38-98-41-42-100-45-46-102-49-50-104-53-54-106-57-58-108-61-62-110-64-63-109-60-59-107-56-55-105-52-51-103-48-47-101-44-43-99-40-39-97-36-35-95-32-31-93-28-27-91-24-23-89-20-19-86-4;1-79-16-17-82-20-21-84-24-25-86-28-29-88-32-33-90-36-37-92-40-41-94-44-45-96-48-49-98-52-53-100-56-57-102-60-61-103-59-58-101-55-54-99-51-50-97-47-46-95-43-42-93-39-38-91-35-34-89-31-30-87-27-26-85-23-22-83-19-18-81-13-2-4-63(72)62(5-8-68(77)78)70-65(74)10-15-80-14-3-11-69-64(73)9-12-71-66(75)6-7-67(71)76;2*1-17-41(6)53-56(74)67-63(11,12)60(78)84-54(42(7)18-2)44(9)50(83-62(80)69(14)34-22-20-19-21-33-68(13)61(79)81-38-47-26-23-40(5)24-27-47)32-25-43(8)59(77)82-51(35-39(3)4)55(73)65-45(10)57(75)71(16)49(36-46-28-30-48(64)31-29-46)58(76)70(15)37-52(72)66-53;1-5(2)6(4-8)7-3;/h10-11,65,67,74H,5-9,12-64H2,1-4H3,(H,75,81)(H,76,83)(H,77,82);6-7,62H,2-5,8-61H2,1H3,(H,69,73)(H,70,74)(H,77,78);2*18,23-31,39,41,44-45,49-51,53-54H,17,19-22,32-38H2,1-16H3,(H,65,73)(H,66,72)(H,67,74);4-7H,1-3H3;1H/b;;2*42-18+,43-25+;;/t67-,74+;62-;2*41?,44-,45-,49+,50-,51+,53-,54+;6-;/m11001./s1.
What are the key properties of (4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S)-2-methyl-4-oxopentan-3-yl]-5-oxooctanamide;(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;(2S)-3-methyl-2-(methylamino)butanal;bis((4-methylphenyl)methyl N-[6-[[(2R,5S,8R,14S,20S,21S,22S,24E)-14-butan-2-yl-20-[(E)-but-2-en-2-yl]-8-[(4-chlorophenyl)methyl]-5,7,10,17,17,21,25-heptamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxycarbonyl-methylamino]hexyl]-N-methylcarbamate);molecular hydrogen?
(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S)-2-methyl-4-oxopentan-3-yl]-5-oxooctanamide;(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;(2S)-3-methyl-2-(methylamino)butanal;bis((4-methylphenyl)methyl N-[6-[[(2R,5S,8R,14S,20S,21S,22S,24E)-14-butan-2-yl-20-[(E)-but-2-en-2-yl]-8-[(4-chlorophenyl)methyl]-5,7,10,17,17,21,25-heptamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxycarbonyl-methylamino]hexyl]-N-methylcarbamate);molecular hydrogen has a molecular weight of 5593.70 g/mol, XLogP of 18.19, 216 rotatable bonds, 13 hydrogen bond donors, and 91 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S)-2-methyl-4-oxopentan-3-yl]-5-oxooctanamide;(4R)-4-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;(2S)-3-methyl-2-(methylamino)butanal;bis((4-methylphenyl)methyl N-[6-[[(2R,5S,8R,14S,20S,21S,22S,24E)-14-butan-2-yl-20-[(E)-but-2-en-2-yl]-8-[(4-chlorophenyl)methyl]-5,7,10,17,17,21,25-heptamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxycarbonyl-methylamino]hexyl]-N-methylcarbamate);molecular hydrogen is sourced from PubChem (CID 165107636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).