(9R,12S,15S,18S,21S,24S,27S,30R)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(3-amino-3-oxopropyl)-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide

C81H103N19O17S2 — CID 57398790

IUPAC(9R,12S,15S,18S,21S,24S,27S,30R)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(3-amino-3-oxopropyl)-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSCc2ccc(cn2)-c2ccc(nc2)CSC[C@@H](C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)[C@@H](C)O
InChIInChI=1S/C81H103N19O17S2/c1-42(2)27-59(90-46(7)103)77(113)100-69(45(6)102)81(117)95-61(28-47-13-9-8-10-14-47)75(111)97-65-39-118-37-52-21-19-49(32-85-52)50-20-22-53(86-33-50)38-119-40-66(79(115)96-64(36-101)70(83)106)98-80(116)68(43(3)4)99-72(108)58(25-26-67(82)105)91-71(107)44(5)89-73(109)62(30-51-34-87-57-16-12-11-15-56(51)57)93-74(110)60(29-48-17-23-55(104)24-18-48)92-76(112)63(94-78(65)114)31-54-35-84-41-88-54/h8-24,32-35,41-45,58-66,68-69,87,101-102,104H,25-31,36-40H2,1-7H3,(H2,82,105)(H2,83,106)(H,84,88)(H,89,109)(H,90,103)(H,91,107)(H,92,112)(H,93,110)(H,94,114)(H,95,117)(H,96,115)(H,97,111)(H,98,116)(H,99,108)(H,100,113)/t44-,45+,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-/m0/s1
InChIKeyNPHLBPDPYRNBQH-RXOPJHLHSA-N
MW1678.96 g/mol
LogP-0.81
Rot. Bonds26

About (9R,12S,15S,18S,21S,24S,27S,30R)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(3-amino-3-oxopropyl)-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide

(9R,12S,15S,18S,21S,24S,27S,30R)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(3-amino-3-oxopropyl)-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide (PubChem CID 57398790) has the molecular formula C81H103N19O17S2 and a molecular weight of 1678.96 g/mol. Its IUPAC name is (9R,12S,15S,18S,21S,24S,27S,30R)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(3-amino-3-oxopropyl)-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide.

Molecular Properties

Compound Name(9R,12S,15S,18S,21S,24S,27S,30R)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(3-amino-3-oxopropyl)-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide
PubChem CID57398790
Molecular FormulaC81H103N19O17S2
Molecular Weight1678.96 g/mol
Exact Mass1677.72
IUPAC Name(9R,12S,15S,18S,21S,24S,27S,30R)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(3-amino-3-oxopropyl)-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSCc2ccc(cn2)-c2ccc(nc2)CSC[C@@H](C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)[C@@H](C)O
InChIInChI=1S/C81H103N19O17S2/c1-42(2)27-59(90-46(7)103)77(113)100-69(45(6)102)81(117)95-61(28-47-13-9-8-10-14-47)75(111)97-65-39-118-37-52-21-19-49(32-85-52)50-20-22-53(86-33-50)38-119-40-66(79(115)96-64(36-101)70(83)106)98-80(116)68(43(3)4)99-72(108)58(25-26-67(82)105)91-71(107)44(5)89-73(109)62(30-51-34-87-57-16-12-11-15-56(51)57)93-74(110)60(29-48-17-23-55(104)24-18-48)92-76(112)63(94-78(65)114)31-54-35-84-41-88-54/h8-24,32-35,41-45,58-66,68-69,87,101-102,104H,25-31,36-40H2,1-7H3,(H2,82,105)(H2,83,106)(H,84,88)(H,89,109)(H,90,103)(H,91,107)(H,92,112)(H,93,110)(H,94,114)(H,95,117)(H,96,115)(H,97,111)(H,98,116)(H,99,108)(H,100,113)/t44-,45+,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-/m0/s1
InChIKeyNPHLBPDPYRNBQH-RXOPJHLHSA-N
XLogP-0.81
TPSA566.32 Ų
H-Bond Donors19
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001678.96
LogP ≤ 5-0.81
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1022

Analyze (9R,12S,15S,18S,21S,24S,27S,30R)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(3-amino-3-oxopropyl)-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,12S,15S,18S,21S,24S,27S,30R)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(3-amino-3-oxopropyl)-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide?
The IUPAC name of (9R,12S,15S,18S,21S,24S,27S,30R)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(3-amino-3-oxopropyl)-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide (CID 57398790) is (9R,12S,15S,18S,21S,24S,27S,30R)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(3-amino-3-oxopropyl)-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide.
What is the SMILES notation for (9R,12S,15S,18S,21S,24S,27S,30R)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(3-amino-3-oxopropyl)-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide?
The canonical SMILES for (9R,12S,15S,18S,21S,24S,27S,30R)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(3-amino-3-oxopropyl)-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSCc2ccc(cn2)-c2ccc(nc2)CSC[C@@H](C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)[C@@H](C)O.
What is the InChIKey of (9R,12S,15S,18S,21S,24S,27S,30R)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(3-amino-3-oxopropyl)-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide?
The InChIKey is NPHLBPDPYRNBQH-RXOPJHLHSA-N. The full InChI is InChI=1S/C81H103N19O17S2/c1-42(2)27-59(90-46(7)103)77(113)100-69(45(6)102)81(117)95-61(28-47-13-9-8-10-14-47)75(111)97-65-39-118-37-52-21-19-49(32-85-52)50-20-22-53(86-33-50)38-119-40-66(79(115)96-64(36-101)70(83)106)98-80(116)68(43(3)4)99-72(108)58(25-26-67(82)105)91-71(107)44(5)89-73(109)62(30-51-34-87-57-16-12-11-15-56(51)57)93-74(110)60(29-48-17-23-55(104)24-18-48)92-76(112)63(94-78(65)114)31-54-35-84-41-88-54/h8-24,32-35,41-45,58-66,68-69,87,101-102,104H,25-31,36-40H2,1-7H3,(H2,82,105)(H2,83,106)(H,84,88)(H,89,109)(H,90,103)(H,91,107)(H,92,112)(H,93,110)(H,94,114)(H,95,117)(H,96,115)(H,97,111)(H,98,116)(H,99,108)(H,100,113)/t44-,45+,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-/m0/s1.
What are the key properties of (9R,12S,15S,18S,21S,24S,27S,30R)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(3-amino-3-oxopropyl)-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide?
(9R,12S,15S,18S,21S,24S,27S,30R)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(3-amino-3-oxopropyl)-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide has a molecular weight of 1678.96 g/mol, XLogP of -0.81, 26 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,12S,15S,18S,21S,24S,27S,30R)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-15-(3-amino-3-oxopropyl)-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide is sourced from PubChem (CID 57398790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).