3-[(4S,7S,10S,13S,20S,23R,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)-23-[(3-methylphenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid

C70H96N18O16S2 — CID 153361107

About 3-[(4S,7S,10S,13S,20S,23R,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)-23-[(3-methylphenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid

3-[(4S,7S,10S,13S,20S,23R,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)-23-[(3-methylphenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid (PubChem CID 153361107) has the molecular formula C70H96N18O16S2 and a molecular weight of 1509.78 g/mol. Its IUPAC name is 3-[(4S,7S,10S,13S,20S,23R,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)-23-[(3-methylphenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-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,23R,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)-23-[(3-methylphenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid
• PubChem CID: 153361107
• Molecular Formula: C70H96N18O16S2
• Molecular Weight: 1509.78 g/mol
• Exact Mass: 1508.67
• IUPAC Name: 3-[(4S,7S,10S,13S,20S,23R,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)-23-[(3-methylphenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid
• SMILES: Cc1cccc(C[C@H]2NC(=O)[C@H](C3CCCC3)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](CCC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(N)=O)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC2=O)c1
• InChI: InChI=1S/C70H96N18O16S2/c1-38-9-6-10-40(31-38)33-50-64(99)80-46(15-7-28-77-70(74)75)61(96)76-29-26-56(91)79-47(21-23-55(72)90)62(97)82-51(34-42-35-78-45-14-5-4-13-44(42)45)66(101)81-48(22-24-58(93)94)63(98)85-52(60(73)95)36-105-106-37-53(67(102)87-59(69(104)84-50)41-11-2-3-12-41)86-65(100)49(32-39-17-19-43(89)20-18-39)83-68(103)54-16-8-30-88(54)57(92)25-27-71/h4-6,9-10,13-14,17-20,31,35,41,46-54,59,78,89H,2-3,7-8,11-12,15-16,21-30,32-34,36-37,71H2,1H3,(H2,72,90)(H2,73,95)(H,76,96)(H,79,91)(H,80,99)(H,81,101)(H,82,97)(H,83,103)(H,84,104)(H,85,98)(H,86,100)(H,87,102)(H,93,94)(H4,74,75,77)/t46-,47-,48-,49-,50+,51-,52+,53-,54-,59-/m0/s1
• InChIKey: AVOZDCUUIJIKKJ-UAKQGSIGSA-N
• XLogP: -2.33
• TPSA: 561.23 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.78
LogP ≤ 5	-2.33
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,7S,10S,13S,20S,23R,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)-23-[(3-methylphenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-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,23R,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)-23-[(3-methylphenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid (CID 153361107) is 3-[(4S,7S,10S,13S,20S,23R,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)-23-[(3-methylphenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-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,23R,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)-23-[(3-methylphenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-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,23R,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)-23-[(3-methylphenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid is Cc1cccc(C[C@H]2NC(=O)[C@H](C3CCCC3)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](CCC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(N)=O)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC2=O)c1.

What is the InChIKey of 3-[(4S,7S,10S,13S,20S,23R,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)-23-[(3-methylphenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid?

The InChIKey is AVOZDCUUIJIKKJ-UAKQGSIGSA-N. The full InChI is InChI=1S/C70H96N18O16S2/c1-38-9-6-10-40(31-38)33-50-64(99)80-46(15-7-28-77-70(74)75)61(96)76-29-26-56(91)79-47(21-23-55(72)90)62(97)82-51(34-42-35-78-45-14-5-4-13-44(42)45)66(101)81-48(22-24-58(93)94)63(98)85-52(60(73)95)36-105-106-37-53(67(102)87-59(69(104)84-50)41-11-2-3-12-41)86-65(100)49(32-39-17-19-43(89)20-18-39)83-68(103)54-16-8-30-88(54)57(92)25-27-71/h4-6,9-10,13-14,17-20,31,35,41,46-54,59,78,89H,2-3,7-8,11-12,15-16,21-30,32-34,36-37,71H2,1H3,(H2,72,90)(H2,73,95)(H,76,96)(H,79,91)(H,80,99)(H,81,101)(H,82,97)(H,83,103)(H,84,104)(H,85,98)(H,86,100)(H,87,102)(H,93,94)(H4,74,75,77)/t46-,47-,48-,49-,50+,51-,52+,53-,54-,59-/m0/s1.

What are the key properties of 3-[(4S,7S,10S,13S,20S,23R,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)-23-[(3-methylphenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid?

3-[(4S,7S,10S,13S,20S,23R,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)-23-[(3-methylphenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid has a molecular weight of 1509.78 g/mol, XLogP of -2.33, 24 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,23R,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)-23-[(3-methylphenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid is sourced from PubChem (CID 153361107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).