(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacontane-4-carboxamide

C61H86N16O15S2 — CID 155511767

About (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacontane-4-carboxamide

(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacontane-4-carboxamide (PubChem CID 155511767) has the molecular formula C61H86N16O15S2 and a molecular weight of 1347.59 g/mol. Its IUPAC name is (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacontane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacontane-4-carboxamide
• PubChem CID: 155511767
• Molecular Formula: C61H86N16O15S2
• Molecular Weight: 1347.59 g/mol
• Exact Mass: 1346.59
• IUPAC Name: (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacontane-4-carboxamide
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCCCN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C61H86N16O15S2/c1-33(2)51-60(92)73-43(26-35-15-19-38(81)20-16-35)55(87)71-41(11-8-23-67-61(64)65)53(85)66-24-21-50(83)70-45(29-78)57(89)72-44(27-36-28-68-40-10-6-5-9-39(36)40)56(88)74-46(30-79)58(90)75-47(52(63)84)31-93-94-32-48(59(91)77-51)76-54(86)42(25-34-13-17-37(80)18-14-34)69-49(82)12-4-3-7-22-62/h5-6,9-10,13-20,28,33,41-48,51,68,78-81H,3-4,7-8,11-12,21-27,29-32,62H2,1-2H3,(H2,63,84)(H,66,85)(H,69,82)(H,70,83)(H,71,87)(H,72,89)(H,73,92)(H,74,88)(H,75,90)(H,76,86)(H,77,91)(H4,64,65,67)/t41-,42-,43-,44-,45-,46-,47-,48-,51-/m0/s1
• InChIKey: WCHZURUUSPDEMG-GHFPHVHFSA-N
• XLogP: -3.43
• TPSA: 521.22 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.59
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacontane-4-carboxamide?

The IUPAC name of (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacontane-4-carboxamide (CID 155511767) is (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacontane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacontane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacontane-4-carboxamide is CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCCCN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacontane-4-carboxamide?

The InChIKey is WCHZURUUSPDEMG-GHFPHVHFSA-N. The full InChI is InChI=1S/C61H86N16O15S2/c1-33(2)51-60(92)73-43(26-35-15-19-38(81)20-16-35)55(87)71-41(11-8-23-67-61(64)65)53(85)66-24-21-50(83)70-45(29-78)57(89)72-44(27-36-28-68-40-10-6-5-9-39(36)40)56(88)74-46(30-79)58(90)75-47(52(63)84)31-93-94-32-48(59(91)77-51)76-54(86)42(25-34-13-17-37(80)18-14-34)69-49(82)12-4-3-7-22-62/h5-6,9-10,13-20,28,33,41-48,51,68,78-81H,3-4,7-8,11-12,21-27,29-32,62H2,1-2H3,(H2,63,84)(H,66,85)(H,69,82)(H,70,83)(H,71,87)(H,72,89)(H,73,92)(H,74,88)(H,75,90)(H,76,86)(H,77,91)(H4,64,65,67)/t41-,42-,43-,44-,45-,46-,47-,48-,51-/m0/s1.

What are the key properties of (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacontane-4-carboxamide?

(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacontane-4-carboxamide has a molecular weight of 1347.59 g/mol, XLogP of -3.43, 22 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacontane-4-carboxamide is sourced from PubChem (CID 155511767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).