(2S)-2-[[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C84H107N17O26S — CID 139584841

IUPAC(2S)-2-[[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCOC(=O)CC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CC(=O)O[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N2
InChIInChI=1S/C84H107N17O26S/c1-43-71(100-79(119)60(38-66(85)107)90-68(109)41-88-72(112)58(89-44(2)103)34-45-14-20-49(104)21-15-45)82(122)94-57(30-33-128-4)76(116)91-54-12-7-8-31-86-67(108)28-26-55(75(115)98-63(84(124)125)36-47-18-24-51(106)25-19-47)92-74(114)56(27-29-69(110)126-3)93-77(117)59(37-48-40-87-53-11-6-5-10-52(48)53)95-78(118)61(39-70(111)127-43)96-80(120)64(42-102)99-81(121)65-13-9-32-101(65)83(123)62(97-73(54)113)35-46-16-22-50(105)23-17-46/h5-6,10-11,14-25,40,43,54-65,71,87,102,104-106H,7-9,12-13,26-39,41-42H2,1-4H3,(H2,85,107)(H,86,108)(H,88,112)(H,89,103)(H,90,109)(H,91,116)(H,92,114)(H,93,117)(H,94,122)(H,95,118)(H,96,120)(H,97,113)(H,98,115)(H,99,121)(H,100,119)(H,124,125)/t43-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,71+/m1/s1
InChIKeyYEJXJFKDCRKSRQ-GWDSGTEWSA-N
MW1802.94 g/mol
LogP-4.43
Rot. Bonds27

About (2S)-2-[[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 139584841) has the molecular formula C84H107N17O26S and a molecular weight of 1802.94 g/mol. Its IUPAC name is (2S)-2-[[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID139584841
Molecular FormulaC84H107N17O26S
Molecular Weight1802.94 g/mol
Exact Mass1801.73
IUPAC Name(2S)-2-[[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCOC(=O)CC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CC(=O)O[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N2
InChIInChI=1S/C84H107N17O26S/c1-43-71(100-79(119)60(38-66(85)107)90-68(109)41-88-72(112)58(89-44(2)103)34-45-14-20-49(104)21-15-45)82(122)94-57(30-33-128-4)76(116)91-54-12-7-8-31-86-67(108)28-26-55(75(115)98-63(84(124)125)36-47-18-24-51(106)25-19-47)92-74(114)56(27-29-69(110)126-3)93-77(117)59(37-48-40-87-53-11-6-5-10-52(48)53)95-78(118)61(39-70(111)127-43)96-80(120)64(42-102)99-81(121)65-13-9-32-101(65)83(123)62(97-73(54)113)35-46-16-22-50(105)23-17-46/h5-6,10-11,14-25,40,43,54-65,71,87,102,104-106H,7-9,12-13,26-39,41-42H2,1-4H3,(H2,85,107)(H,86,108)(H,88,112)(H,89,103)(H,90,109)(H,91,116)(H,92,114)(H,93,117)(H,94,122)(H,95,118)(H,96,120)(H,97,113)(H,98,115)(H,99,121)(H,100,119)(H,124,125)/t43-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,71+/m1/s1
InChIKeyYEJXJFKDCRKSRQ-GWDSGTEWSA-N
XLogP-4.43
TPSA657.41 Ų
H-Bond Donors21
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001802.94
LogP ≤ 5-4.43
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1026

Analyze (2S)-2-[[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

2-[[30-[[2-[(2-acetamido-5-carbamimidamidopentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 171990355
4-amino-5-[[1-[2-[[1-[[4-benzyl-43-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 163124416
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,12S,15S,18S,25S,28R)-6-acetyl-18-(2-amino-2-oxoethyl)-12-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,20,23,27-nonaoxo-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontane-25-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 163061915
(3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,13,18,24-pentaoxo-1,4,7,12,19-pentazacyclotetracosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 10606117
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,12S,15S,26S,29S)-19-carbamoyl-6-[(1R)-1-hydroxyethyl]-12-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,21,24,28-nonaoxo-1,4,7,10,13,16,20,23,27-nonazabicyclo[27.3.0]dotriacontane-26-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22833897
(2S)-2-acetamido-N-[(7S,10S,13R)-13-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide
CID 11411883
(2S)-2-acetamido-N-[(3S,12S,15R,18S)-9,15-bis[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide
CID 147544884
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,21S)-21-acetamido-2,11-bis(3-amino-3-oxopropyl)-5-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocosane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 155523020
(3S,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-cyclohexyl-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide
CID 73354709
2-[(3R,6R,9S,15R,18S,24S,27R,30S,33S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18,24-bis[3-(carbamoylamino)propyl]-33-[[(2S)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid
CID 155022265
3-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-3,15-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid
CID 130415773
(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid
CID 44595152

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 139584841) is (2S)-2-[[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is COC(=O)CC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CC(=O)O[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N2.
What is the InChIKey of (2S)-2-[[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is YEJXJFKDCRKSRQ-GWDSGTEWSA-N. The full InChI is InChI=1S/C84H107N17O26S/c1-43-71(100-79(119)60(38-66(85)107)90-68(109)41-88-72(112)58(89-44(2)103)34-45-14-20-49(104)21-15-45)82(122)94-57(30-33-128-4)76(116)91-54-12-7-8-31-86-67(108)28-26-55(75(115)98-63(84(124)125)36-47-18-24-51(106)25-19-47)92-74(114)56(27-29-69(110)126-3)93-77(117)59(37-48-40-87-53-11-6-5-10-52(48)53)95-78(118)61(39-70(111)127-43)96-80(120)64(42-102)99-81(121)65-13-9-32-101(65)83(123)62(97-73(54)113)35-46-16-22-50(105)23-17-46/h5-6,10-11,14-25,40,43,54-65,71,87,102,104-106H,7-9,12-13,26-39,41-42H2,1-4H3,(H2,85,107)(H,86,108)(H,88,112)(H,89,103)(H,90,109)(H,91,116)(H,92,114)(H,93,117)(H,94,122)(H,95,118)(H,96,120)(H,97,113)(H,98,115)(H,99,121)(H,100,119)(H,124,125)/t43-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,71+/m1/s1.
What are the key properties of (2S)-2-[[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1802.94 g/mol, XLogP of -4.43, 27 rotatable bonds, 21 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 139584841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).