(3S,6S,9R,12S,15S)-15-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-[(4-aminophenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

C49H72N18O10 — CID 88997363

About (3S,6S,9R,12S,15S)-15-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-[(4-aminophenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

(3S,6S,9R,12S,15S)-15-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-[(4-aminophenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (PubChem CID 88997363) has the molecular formula C49H72N18O10 and a molecular weight of 1073.23 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S)-15-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-[(4-aminophenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9R,12S,15S)-15-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-[(4-aminophenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• PubChem CID: 88997363
• Molecular Formula: C49H72N18O10
• Molecular Weight: 1073.23 g/mol
• Exact Mass: 1072.57
• IUPAC Name: (3S,6S,9R,12S,15S)-15-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-[(4-aminophenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• SMILES: CC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCCC(C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(N)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C49H72N18O10/c1-26(68)61-33(11-6-20-58-48(53)54)42(72)67-38-24-40(70)57-19-5-4-10-32(41(52)71)62-46(76)37(23-28-25-60-31-9-3-2-8-30(28)31)66-43(73)34(12-7-21-59-49(55)56)63-45(75)36(22-27-13-15-29(50)16-14-27)65-44(74)35(64-47(38)77)17-18-39(51)69/h2-3,8-9,13-16,25,32-38,60H,4-7,10-12,17-24,50H2,1H3,(H2,51,69)(H2,52,71)(H,57,70)(H,61,68)(H,62,76)(H,63,75)(H,64,77)(H,65,74)(H,66,73)(H,67,72)(H4,53,54,58)(H4,55,56,59)/t32?,33-,34+,35+,36-,37+,38+/m1/s1
• InChIKey: QUOZPFZCRWGCJI-NJKVKHJTSA-N
• XLogP: -4.50
• TPSA: 489.59 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.23
LogP ≤ 5	-4.50
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 (3S,6S,9R,12S,15S)-15-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-[(4-aminophenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The IUPAC name of (3S,6S,9R,12S,15S)-15-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-[(4-aminophenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (CID 88997363) is (3S,6S,9R,12S,15S)-15-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-[(4-aminophenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

What is the SMILES notation for (3S,6S,9R,12S,15S)-15-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-[(4-aminophenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The canonical SMILES for (3S,6S,9R,12S,15S)-15-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-[(4-aminophenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is CC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCCC(C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(N)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9R,12S,15S)-15-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-[(4-aminophenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The InChIKey is QUOZPFZCRWGCJI-NJKVKHJTSA-N. The full InChI is InChI=1S/C49H72N18O10/c1-26(68)61-33(11-6-20-58-48(53)54)42(72)67-38-24-40(70)57-19-5-4-10-32(41(52)71)62-46(76)37(23-28-25-60-31-9-3-2-8-30(28)31)66-43(73)34(12-7-21-59-49(55)56)63-45(75)36(22-27-13-15-29(50)16-14-27)65-44(74)35(64-47(38)77)17-18-39(51)69/h2-3,8-9,13-16,25,32-38,60H,4-7,10-12,17-24,50H2,1H3,(H2,51,69)(H2,52,71)(H,57,70)(H,61,68)(H,62,76)(H,63,75)(H,64,77)(H,65,74)(H,66,73)(H,67,72)(H4,53,54,58)(H4,55,56,59)/t32?,33-,34+,35+,36-,37+,38+/m1/s1.

What are the key properties of (3S,6S,9R,12S,15S)-15-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-[(4-aminophenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

(3S,6S,9R,12S,15S)-15-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-[(4-aminophenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide has a molecular weight of 1073.23 g/mol, XLogP of -4.50, 19 rotatable bonds, 16 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12S,15S)-15-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-[(4-aminophenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is sourced from PubChem (CID 88997363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).