(1S,4S,7S,10R,15R,18S,21S,24S,27R,30S,33R)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4,24-dibenzyl-27-[(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[19.14.7]dotetracontane-15-carboxylic acid

C80H104N16O17S2 — CID 22835453

About (1S,4S,7S,10R,15R,18S,21S,24S,27R,30S,33R)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4,24-dibenzyl-27-[(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[19.14.7]dotetracontane-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]-4,24-dibenzyl-27-[(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[19.14.7]dotetracontane-15-carboxylic acid (PubChem CID 22835453) has the molecular formula C80H104N16O17S2 and a molecular weight of 1625.94 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]-4,24-dibenzyl-27-[(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[19.14.7]dotetracontane-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]-4,24-dibenzyl-27-[(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[19.14.7]dotetracontane-15-carboxylic acid
• PubChem CID: 22835453
• Molecular Formula: C80H104N16O17S2
• Molecular Weight: 1625.94 g/mol
• Exact Mass: 1624.72
• 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]-4,24-dibenzyl-27-[(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[19.14.7]dotetracontane-15-carboxylic acid
• SMILES: CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCC(=O)NCCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([C@@H](C)O)NC2=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/C80H104N16O17S2/c1-45(2)84-40-51-25-23-50(24-26-51)38-62-76(108)96-68(46(3)98)79(111)92-61(37-48-17-8-5-9-18-48)74(106)86-58-22-14-34-83-67(100)32-31-59(72(104)91-63(75(107)90-62)39-52-41-85-56-20-11-10-19-54(52)56)88-73(105)60(36-47-15-6-4-7-16-47)89-70(102)57(21-12-13-33-81)87-78(110)65(94-69(101)55(82)35-49-27-29-53(99)30-28-49)43-114-115-44-66(80(112)113)95-77(109)64(42-97)93-71(58)103/h4-11,15-20,23-30,41,45-46,55,57-66,68,84-85,97-99H,12-14,21-22,31-40,42-44,81-82H2,1-3H3,(H,83,100)(H,86,106)(H,87,110)(H,88,105)(H,89,102)(H,90,107)(H,91,104)(H,92,111)(H,93,103)(H,94,101)(H,95,109)(H,96,108)(H,112,113)/t46-,55+,57+,58+,59+,60+,61+,62+,63-,64+,65+,66+,68-/m1/s1
• InChIKey: JPVWLNRDWYDWKT-PAHRSMCLSA-N
• XLogP: -0.78
• TPSA: 527.05 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1625.94
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

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]-4,24-dibenzyl-27-[(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[19.14.7]dotetracontane-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]-4,24-dibenzyl-27-[(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[19.14.7]dotetracontane-15-carboxylic acid (CID 22835453) is (1S,4S,7S,10R,15R,18S,21S,24S,27R,30S,33R)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4,24-dibenzyl-27-[(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[19.14.7]dotetracontane-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]-4,24-dibenzyl-27-[(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[19.14.7]dotetracontane-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]-4,24-dibenzyl-27-[(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[19.14.7]dotetracontane-15-carboxylic acid is CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCC(=O)NCCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([C@@H](C)O)NC2=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]-4,24-dibenzyl-27-[(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[19.14.7]dotetracontane-15-carboxylic acid?

The InChIKey is JPVWLNRDWYDWKT-PAHRSMCLSA-N. The full InChI is InChI=1S/C80H104N16O17S2/c1-45(2)84-40-51-25-23-50(24-26-51)38-62-76(108)96-68(46(3)98)79(111)92-61(37-48-17-8-5-9-18-48)74(106)86-58-22-14-34-83-67(100)32-31-59(72(104)91-63(75(107)90-62)39-52-41-85-56-20-11-10-19-54(52)56)88-73(105)60(36-47-15-6-4-7-16-47)89-70(102)57(21-12-13-33-81)87-78(110)65(94-69(101)55(82)35-49-27-29-53(99)30-28-49)43-114-115-44-66(80(112)113)95-77(109)64(42-97)93-71(58)103/h4-11,15-20,23-30,41,45-46,55,57-66,68,84-85,97-99H,12-14,21-22,31-40,42-44,81-82H2,1-3H3,(H,83,100)(H,86,106)(H,87,110)(H,88,105)(H,89,102)(H,90,107)(H,91,104)(H,92,111)(H,93,103)(H,94,101)(H,95,109)(H,96,108)(H,112,113)/t46-,55+,57+,58+,59+,60+,61+,62+,63-,64+,65+,66+,68-/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]-4,24-dibenzyl-27-[(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[19.14.7]dotetracontane-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]-4,24-dibenzyl-27-[(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[19.14.7]dotetracontane-15-carboxylic acid has a molecular weight of 1625.94 g/mol, XLogP of -0.78, 22 rotatable bonds, 20 hydrogen bond donors, and 21 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]-4,24-dibenzyl-27-[(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[19.14.7]dotetracontane-15-carboxylic acid is sourced from PubChem (CID 22835453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).