(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-23-[(4-methylsulfanylphenyl)methyl]-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

C64H89N17O15S3 — CID 153361269

About (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-23-[(4-methylsulfanylphenyl)methyl]-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-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-23-[(4-methylsulfanylphenyl)methyl]-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 153361269) has the molecular formula C64H89N17O15S3 and a molecular weight of 1432.72 g/mol. Its IUPAC name is (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-23-[(4-methylsulfanylphenyl)methyl]-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-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-23-[(4-methylsulfanylphenyl)methyl]-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: 153361269
• Molecular Formula: C64H89N17O15S3
• Molecular Weight: 1432.72 g/mol
• Exact Mass: 1431.59
• IUPAC Name: (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-23-[(4-methylsulfanylphenyl)methyl]-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: CSc1ccc(C[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)CCN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC2=O)cc1
• InChI: InChI=1S/C64H89N17O15S3/c1-34(2)53-63(96)76-44(27-36-14-18-39(97-3)19-15-36)56(89)73-42(10-6-23-70-64(67)68)55(88)69-24-21-51(85)72-46(30-82)59(92)74-45(28-37-29-71-41-9-5-4-8-40(37)41)58(91)77-47(31-83)60(93)78-48(54(66)87)32-98-99-33-49(61(94)80-53)79-57(90)43(26-35-12-16-38(84)17-13-35)75-62(95)50-11-7-25-81(50)52(86)20-22-65/h4-5,8-9,12-19,29,34,42-50,53,71,82-84H,6-7,10-11,20-28,30-33,65H2,1-3H3,(H2,66,87)(H,69,88)(H,72,85)(H,73,89)(H,74,92)(H,75,95)(H,76,96)(H,77,91)(H,78,93)(H,79,90)(H,80,94)(H4,67,68,70)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,53-/m0/s1
• InChIKey: QSYDRDPLISARCJ-DDDKCYCHSA-N
• XLogP: -3.59
• TPSA: 521.30 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.72
LogP ≤ 5	-3.59
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

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-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-23-[(4-methylsulfanylphenyl)methyl]-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-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-23-[(4-methylsulfanylphenyl)methyl]-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 153361269) is (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-23-[(4-methylsulfanylphenyl)methyl]-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-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-23-[(4-methylsulfanylphenyl)methyl]-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-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-23-[(4-methylsulfanylphenyl)methyl]-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 CSc1ccc(C[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)CCN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC2=O)cc1.

What is the InChIKey of (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-23-[(4-methylsulfanylphenyl)methyl]-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 QSYDRDPLISARCJ-DDDKCYCHSA-N. The full InChI is InChI=1S/C64H89N17O15S3/c1-34(2)53-63(96)76-44(27-36-14-18-39(97-3)19-15-36)56(89)73-42(10-6-23-70-64(67)68)55(88)69-24-21-51(85)72-46(30-82)59(92)74-45(28-37-29-71-41-9-5-4-8-40(37)41)58(91)77-47(31-83)60(93)78-48(54(66)87)32-98-99-33-49(61(94)80-53)79-57(90)43(26-35-12-16-38(84)17-13-35)75-62(95)50-11-7-25-81(50)52(86)20-22-65/h4-5,8-9,12-19,29,34,42-50,53,71,82-84H,6-7,10-11,20-28,30-33,65H2,1-3H3,(H2,66,87)(H,69,88)(H,72,85)(H,73,89)(H,74,92)(H,75,95)(H,76,96)(H,77,91)(H,78,93)(H,79,90)(H,80,94)(H4,67,68,70)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,53-/m0/s1.

What are the key properties of (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-23-[(4-methylsulfanylphenyl)methyl]-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-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-23-[(4-methylsulfanylphenyl)methyl]-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 1432.72 g/mol, XLogP of -3.59, 21 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-23-[(4-methylsulfanylphenyl)methyl]-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 153361269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).