(1S,4S,7S,10R,15R,18S,21S,24S,27R,30S,33R)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-benzyl-21,27-bis[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-3,6,9,17,20,23,26,29,32,35,38-undecaoxo-30-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-12,13-dithia-2,5,8,16,19,22,25,28,31,34,39-undecazabicyclo[22.11.6]hentetracontane-15-carboxylic acid

C74H100N16O18S2 — CID 22835528

About (1S,4S,7S,10R,15R,18S,21S,24S,27R,30S,33R)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-benzyl-21,27-bis[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-3,6,9,17,20,23,26,29,32,35,38-undecaoxo-30-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-12,13-dithia-2,5,8,16,19,22,25,28,31,34,39-undecazabicyclo[22.11.6]hentetracontane-15-carboxylic acid

(1S,4S,7S,10R,15R,18S,21S,24S,27R,30S,33R)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-benzyl-21,27-bis[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-3,6,9,17,20,23,26,29,32,35,38-undecaoxo-30-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-12,13-dithia-2,5,8,16,19,22,25,28,31,34,39-undecazabicyclo[22.11.6]hentetracontane-15-carboxylic acid (PubChem CID 22835528) has the molecular formula C74H100N16O18S2 and a molecular weight of 1565.84 g/mol. Its IUPAC name is (1S,4S,7S,10R,15R,18S,21S,24S,27R,30S,33R)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-benzyl-21,27-bis[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-3,6,9,17,20,23,26,29,32,35,38-undecaoxo-30-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-12,13-dithia-2,5,8,16,19,22,25,28,31,34,39-undecazabicyclo[22.11.6]hentetracontane-15-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4S,7S,10R,15R,18S,21S,24S,27R,30S,33R)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-benzyl-21,27-bis[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-3,6,9,17,20,23,26,29,32,35,38-undecaoxo-30-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-12,13-dithia-2,5,8,16,19,22,25,28,31,34,39-undecazabicyclo[22.11.6]hentetracontane-15-carboxylic acid
• PubChem CID: 22835528
• Molecular Formula: C74H100N16O18S2
• Molecular Weight: 1565.84 g/mol
• Exact Mass: 1564.68
• IUPAC Name: (1S,4S,7S,10R,15R,18S,21S,24S,27R,30S,33R)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-benzyl-21,27-bis[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-3,6,9,17,20,23,26,29,32,35,38-undecaoxo-30-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-12,13-dithia-2,5,8,16,19,22,25,28,31,34,39-undecazabicyclo[22.11.6]hentetracontane-15-carboxylic acid
• SMILES: CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCC(=O)NCC[C@H](NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N3)cc1
• InChI: InChI=1S/C74H100N16O18S2/c1-39(2)78-34-45-19-17-44(18-20-45)32-55-69(102)90-61(40(3)92)72(105)82-53-27-29-77-60(95)26-25-52(65(98)85-56(68(101)84-55)33-46-35-79-50-15-9-8-14-48(46)50)81-67(100)54(31-42-12-6-5-7-13-42)83-64(97)51(16-10-11-28-75)80-71(104)58(87-63(96)49(76)30-43-21-23-47(94)24-22-43)37-109-110-38-59(74(107)108)88-70(103)57(36-91)86-73(106)62(41(4)93)89-66(53)99/h5-9,12-15,17-24,35,39-41,49,51-59,61-62,78-79,91-94H,10-11,16,25-34,36-38,75-76H2,1-4H3,(H,77,95)(H,80,104)(H,81,100)(H,82,105)(H,83,97)(H,84,101)(H,85,98)(H,86,106)(H,87,96)(H,88,103)(H,89,99)(H,90,102)(H,107,108)/t40-,41-,49+,51+,52+,53+,54+,55+,56-,57+,58+,59+,61-,62+/m1/s1
• InChIKey: VPNQIIMDVOMZBR-CIATWWAFSA-N
• XLogP: -3.04
• TPSA: 547.28 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1565.84
LogP ≤ 5	-3.04
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,10R,15R,18S,21S,24S,27R,30S,33R)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-benzyl-21,27-bis[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-3,6,9,17,20,23,26,29,32,35,38-undecaoxo-30-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-12,13-dithia-2,5,8,16,19,22,25,28,31,34,39-undecazabicyclo[22.11.6]hentetracontane-15-carboxylic acid?

The IUPAC name of (1S,4S,7S,10R,15R,18S,21S,24S,27R,30S,33R)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-benzyl-21,27-bis[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-3,6,9,17,20,23,26,29,32,35,38-undecaoxo-30-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-12,13-dithia-2,5,8,16,19,22,25,28,31,34,39-undecazabicyclo[22.11.6]hentetracontane-15-carboxylic acid (CID 22835528) is (1S,4S,7S,10R,15R,18S,21S,24S,27R,30S,33R)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-benzyl-21,27-bis[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-3,6,9,17,20,23,26,29,32,35,38-undecaoxo-30-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-12,13-dithia-2,5,8,16,19,22,25,28,31,34,39-undecazabicyclo[22.11.6]hentetracontane-15-carboxylic acid.

What is the SMILES notation for (1S,4S,7S,10R,15R,18S,21S,24S,27R,30S,33R)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-benzyl-21,27-bis[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-3,6,9,17,20,23,26,29,32,35,38-undecaoxo-30-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-12,13-dithia-2,5,8,16,19,22,25,28,31,34,39-undecazabicyclo[22.11.6]hentetracontane-15-carboxylic acid?

The canonical SMILES for (1S,4S,7S,10R,15R,18S,21S,24S,27R,30S,33R)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-benzyl-21,27-bis[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-3,6,9,17,20,23,26,29,32,35,38-undecaoxo-30-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-12,13-dithia-2,5,8,16,19,22,25,28,31,34,39-undecazabicyclo[22.11.6]hentetracontane-15-carboxylic acid is CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCC(=O)NCC[C@H](NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N3)cc1.

What is the InChIKey of (1S,4S,7S,10R,15R,18S,21S,24S,27R,30S,33R)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-benzyl-21,27-bis[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-3,6,9,17,20,23,26,29,32,35,38-undecaoxo-30-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-12,13-dithia-2,5,8,16,19,22,25,28,31,34,39-undecazabicyclo[22.11.6]hentetracontane-15-carboxylic acid?

The InChIKey is VPNQIIMDVOMZBR-CIATWWAFSA-N. The full InChI is InChI=1S/C74H100N16O18S2/c1-39(2)78-34-45-19-17-44(18-20-45)32-55-69(102)90-61(40(3)92)72(105)82-53-27-29-77-60(95)26-25-52(65(98)85-56(68(101)84-55)33-46-35-79-50-15-9-8-14-48(46)50)81-67(100)54(31-42-12-6-5-7-13-42)83-64(97)51(16-10-11-28-75)80-71(104)58(87-63(96)49(76)30-43-21-23-47(94)24-22-43)37-109-110-38-59(74(107)108)88-70(103)57(36-91)86-73(106)62(41(4)93)89-66(53)99/h5-9,12-15,17-24,35,39-41,49,51-59,61-62,78-79,91-94H,10-11,16,25-34,36-38,75-76H2,1-4H3,(H,77,95)(H,80,104)(H,81,100)(H,82,105)(H,83,97)(H,84,101)(H,85,98)(H,86,106)(H,87,96)(H,88,103)(H,89,99)(H,90,102)(H,107,108)/t40-,41-,49+,51+,52+,53+,54+,55+,56-,57+,58+,59+,61-,62+/m1/s1.

What are the key properties of (1S,4S,7S,10R,15R,18S,21S,24S,27R,30S,33R)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-benzyl-21,27-bis[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-3,6,9,17,20,23,26,29,32,35,38-undecaoxo-30-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-12,13-dithia-2,5,8,16,19,22,25,28,31,34,39-undecazabicyclo[22.11.6]hentetracontane-15-carboxylic acid?

(1S,4S,7S,10R,15R,18S,21S,24S,27R,30S,33R)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-benzyl-21,27-bis[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-3,6,9,17,20,23,26,29,32,35,38-undecaoxo-30-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-12,13-dithia-2,5,8,16,19,22,25,28,31,34,39-undecazabicyclo[22.11.6]hentetracontane-15-carboxylic acid has a molecular weight of 1565.84 g/mol, XLogP of -3.04, 21 rotatable bonds, 21 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,7S,10R,15R,18S,21S,24S,27R,30S,33R)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-benzyl-21,27-bis[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-3,6,9,17,20,23,26,29,32,35,38-undecaoxo-30-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-12,13-dithia-2,5,8,16,19,22,25,28,31,34,39-undecazabicyclo[22.11.6]hentetracontane-15-carboxylic acid is sourced from PubChem (CID 22835528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).