3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-23-prop-2-ynyl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid

C65H90N18O16S2 — CID 153361309

About 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-23-prop-2-ynyl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid

3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-23-prop-2-ynyl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid (PubChem CID 153361309) has the molecular formula C65H90N18O16S2 and a molecular weight of 1443.68 g/mol. Its IUPAC name is 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-23-prop-2-ynyl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-23-prop-2-ynyl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid
• PubChem CID: 153361309
• Molecular Formula: C65H90N18O16S2
• Molecular Weight: 1443.68 g/mol
• Exact Mass: 1442.62
• IUPAC Name: 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-23-prop-2-ynyl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid
• SMILES: C#CC[C@@H]1NC(=O)[C@H](C2CCCC2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CCN)CSSC[C@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C65H90N18O16S2/c1-2-9-41-57(92)75-42(14-7-27-72-65(69)70)56(91)71-28-25-51(86)74-43(20-22-50(67)85)58(93)78-46(31-37-32-73-40-13-6-5-12-39(37)40)61(96)76-44(21-23-53(88)89)59(94)80-47(55(68)90)33-100-101-34-48(62(97)82-54(64(99)77-41)36-10-3-4-11-36)81-60(95)45(30-35-16-18-38(84)19-17-35)79-63(98)49-15-8-29-83(49)52(87)24-26-66/h1,5-6,12-13,16-19,32,36,41-49,54,73,84H,3-4,7-11,14-15,20-31,33-34,66H2,(H2,67,85)(H2,68,90)(H,71,91)(H,74,86)(H,75,92)(H,76,96)(H,77,99)(H,78,93)(H,79,98)(H,80,94)(H,81,95)(H,82,97)(H,88,89)(H4,69,70,72)/t41-,42-,43-,44-,45-,46-,47+,48-,49-,54-/m0/s1
• InChIKey: BXXWLJVLPYFLEE-UQFFDJLMSA-N
• XLogP: -3.85
• TPSA: 561.23 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.68
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	18
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-23-prop-2-ynyl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid?

The IUPAC name of 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-23-prop-2-ynyl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid (CID 153361309) is 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-23-prop-2-ynyl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid.

What is the SMILES notation for 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-23-prop-2-ynyl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid?

The canonical SMILES for 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-23-prop-2-ynyl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid is C#CC[C@@H]1NC(=O)[C@H](C2CCCC2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CCN)CSSC[C@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-23-prop-2-ynyl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid?

The InChIKey is BXXWLJVLPYFLEE-UQFFDJLMSA-N. The full InChI is InChI=1S/C65H90N18O16S2/c1-2-9-41-57(92)75-42(14-7-27-72-65(69)70)56(91)71-28-25-51(86)74-43(20-22-50(67)85)58(93)78-46(31-37-32-73-40-13-6-5-12-39(37)40)61(96)76-44(21-23-53(88)89)59(94)80-47(55(68)90)33-100-101-34-48(62(97)82-54(64(99)77-41)36-10-3-4-11-36)81-60(95)45(30-35-16-18-38(84)19-17-35)79-63(98)49-15-8-29-83(49)52(87)24-26-66/h1,5-6,12-13,16-19,32,36,41-49,54,73,84H,3-4,7-11,14-15,20-31,33-34,66H2,(H2,67,85)(H2,68,90)(H,71,91)(H,74,86)(H,75,92)(H,76,96)(H,77,99)(H,78,93)(H,79,98)(H,80,94)(H,81,95)(H,82,97)(H,88,89)(H4,69,70,72)/t41-,42-,43-,44-,45-,46-,47+,48-,49-,54-/m0/s1.

What are the key properties of 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-23-prop-2-ynyl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid?

3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-23-prop-2-ynyl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid has a molecular weight of 1443.68 g/mol, XLogP of -3.85, 23 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-23-prop-2-ynyl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid is sourced from PubChem (CID 153361309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).