(3S,6S,12S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid

C48H70N16O10 — CID 143911554

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

(3S,6S,12S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid (PubChem CID 143911554) has the molecular formula C48H70N16O10 and a molecular weight of 1031.19 g/mol. Its IUPAC name is (3S,6S,12S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6S,12S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid
• PubChem CID: 143911554
• Molecular Formula: C48H70N16O10
• Molecular Weight: 1031.19 g/mol
• Exact Mass: 1030.55
• IUPAC Name: (3S,6S,12S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1CC(=O)NCCCCC(C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C48H70N16O10/c1-27(65)58-32(16-9-21-55-47(50)51)40(67)64-38-25-39(66)54-20-8-7-15-35(46(73)74)61-44(71)37(24-29-26-57-31-14-6-5-13-30(29)31)63-41(68)33(17-10-22-56-48(52)53)59-43(70)36(23-28-11-3-2-4-12-28)62-42(69)34(18-19-49)60-45(38)72/h2-6,11-14,26,32-38,57H,7-10,15-25,49H2,1H3,(H,54,66)(H,58,65)(H,59,70)(H,60,72)(H,61,71)(H,62,69)(H,63,68)(H,64,67)(H,73,74)(H4,50,51,55)(H4,52,53,56)/t32-,33-,34-,35?,36?,37-,38?/m0/s1
• InChIKey: QGWRHYZJKIHDRT-GRCQXYFBSA-N
• XLogP: -3.40
• TPSA: 440.71 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.19
LogP ≤ 5	-3.40
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,12S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid?

The IUPAC name of (3S,6S,12S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid (CID 143911554) is (3S,6S,12S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid.

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

The canonical SMILES for (3S,6S,12S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1CC(=O)NCCCCC(C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O.

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

The InChIKey is QGWRHYZJKIHDRT-GRCQXYFBSA-N. The full InChI is InChI=1S/C48H70N16O10/c1-27(65)58-32(16-9-21-55-47(50)51)40(67)64-38-25-39(66)54-20-8-7-15-35(46(73)74)61-44(71)37(24-29-26-57-31-14-6-5-13-30(29)31)63-41(68)33(17-10-22-56-48(52)53)59-43(70)36(23-28-11-3-2-4-12-28)62-42(69)34(18-19-49)60-45(38)72/h2-6,11-14,26,32-38,57H,7-10,15-25,49H2,1H3,(H,54,66)(H,58,65)(H,59,70)(H,60,72)(H,61,71)(H,62,69)(H,63,68)(H,64,67)(H,73,74)(H4,50,51,55)(H4,52,53,56)/t32-,33-,34-,35?,36?,37-,38?/m0/s1.

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

(3S,6S,12S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid has a molecular weight of 1031.19 g/mol, XLogP of -3.40, 18 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,12S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid is sourced from PubChem (CID 143911554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).