(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)-1-hydroxypentyl]amino]-12-(aminomethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-11-hydroxy-3-(1H-indol-3-ylmethyl)-2,5,8,14,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

C47H73N17O9 — CID 137409627

About (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)-1-hydroxypentyl]amino]-12-(aminomethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-11-hydroxy-3-(1H-indol-3-ylmethyl)-2,5,8,14,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)-1-hydroxypentyl]amino]-12-(aminomethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-11-hydroxy-3-(1H-indol-3-ylmethyl)-2,5,8,14,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (PubChem CID 137409627) has the molecular formula C47H73N17O9 and a molecular weight of 1020.21 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)-1-hydroxypentyl]amino]-12-(aminomethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-11-hydroxy-3-(1H-indol-3-ylmethyl)-2,5,8,14,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)-1-hydroxypentyl]amino]-12-(aminomethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-11-hydroxy-3-(1H-indol-3-ylmethyl)-2,5,8,14,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• PubChem CID: 137409627
• Molecular Formula: C47H73N17O9
• Molecular Weight: 1020.21 g/mol
• Exact Mass: 1019.58
• IUPAC Name: (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)-1-hydroxypentyl]amino]-12-(aminomethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-11-hydroxy-3-(1H-indol-3-ylmethyl)-2,5,8,14,17-pentaoxo-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)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(O)[C@H](CN)NC1=O
• InChI: InChI=1S/C47H73N17O9/c1-26(65)58-32(16-9-19-55-46(50)51)40(68)63-36-23-38(66)54-18-8-7-15-31(39(49)67)59-43(71)35(22-28-25-57-30-14-6-5-13-29(28)30)62-41(69)33(17-10-20-56-47(52)53)60-42(70)34(21-27-11-3-2-4-12-27)61-45(73)37(24-48)64-44(36)72/h2-6,11-14,25,31-37,40,45,57,61,63,68,73H,7-10,15-24,48H2,1H3,(H2,49,67)(H,54,66)(H,58,65)(H,59,71)(H,60,70)(H,62,69)(H,64,72)(H4,50,51,55)(H4,52,53,56)/t31-,32-,33-,34+,35-,36-,37-,40?,45?/m0/s1
• InChIKey: OZHIVIWWMWIJBN-IHISHAEDSA-N
• XLogP: -4.81
• TPSA: 452.82 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.21
LogP ≤ 5	-4.81
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)-1-hydroxypentyl]amino]-12-(aminomethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-11-hydroxy-3-(1H-indol-3-ylmethyl)-2,5,8,14,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The IUPAC name of (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)-1-hydroxypentyl]amino]-12-(aminomethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-11-hydroxy-3-(1H-indol-3-ylmethyl)-2,5,8,14,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (CID 137409627) is (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)-1-hydroxypentyl]amino]-12-(aminomethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-11-hydroxy-3-(1H-indol-3-ylmethyl)-2,5,8,14,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

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

The canonical SMILES for (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)-1-hydroxypentyl]amino]-12-(aminomethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-11-hydroxy-3-(1H-indol-3-ylmethyl)-2,5,8,14,17-pentaoxo-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)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(O)[C@H](CN)NC1=O.

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

The InChIKey is OZHIVIWWMWIJBN-IHISHAEDSA-N. The full InChI is InChI=1S/C47H73N17O9/c1-26(65)58-32(16-9-19-55-46(50)51)40(68)63-36-23-38(66)54-18-8-7-15-31(39(49)67)59-43(71)35(22-28-25-57-30-14-6-5-13-29(28)30)62-41(69)33(17-10-20-56-47(52)53)60-42(70)34(21-27-11-3-2-4-12-27)61-45(73)37(24-48)64-44(36)72/h2-6,11-14,25,31-37,40,45,57,61,63,68,73H,7-10,15-24,48H2,1H3,(H2,49,67)(H,54,66)(H,58,65)(H,59,71)(H,60,70)(H,62,69)(H,64,72)(H4,50,51,55)(H4,52,53,56)/t31-,32-,33-,34+,35-,36-,37-,40?,45?/m0/s1.

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

(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)-1-hydroxypentyl]amino]-12-(aminomethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-11-hydroxy-3-(1H-indol-3-ylmethyl)-2,5,8,14,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide has a molecular weight of 1020.21 g/mol, XLogP of -4.81, 18 rotatable bonds, 17 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)-1-hydroxypentyl]amino]-12-(aminomethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-11-hydroxy-3-(1H-indol-3-ylmethyl)-2,5,8,14,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is sourced from PubChem (CID 137409627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).