(3S,6S,12S,15S,23S)-15-[3-[(2S,5S)-4-acetyl-5-butyl-6-oxopiperazin-2-yl]propanoylamino]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-12-(phenylmethoxymethyl)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

C58H78N14O11 — CID 88579330

About (3S,6S,12S,15S,23S)-15-[3-[(2S,5S)-4-acetyl-5-butyl-6-oxopiperazin-2-yl]propanoylamino]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-12-(phenylmethoxymethyl)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

(3S,6S,12S,15S,23S)-15-[3-[(2S,5S)-4-acetyl-5-butyl-6-oxopiperazin-2-yl]propanoylamino]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-12-(phenylmethoxymethyl)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (PubChem CID 88579330) has the molecular formula C58H78N14O11 and a molecular weight of 1147.35 g/mol. Its IUPAC name is (3S,6S,12S,15S,23S)-15-[3-[(2S,5S)-4-acetyl-5-butyl-6-oxopiperazin-2-yl]propanoylamino]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-12-(phenylmethoxymethyl)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,12S,15S,23S)-15-[3-[(2S,5S)-4-acetyl-5-butyl-6-oxopiperazin-2-yl]propanoylamino]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-12-(phenylmethoxymethyl)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• PubChem CID: 88579330
• Molecular Formula: C58H78N14O11
• Molecular Weight: 1147.35 g/mol
• Exact Mass: 1146.60
• IUPAC Name: (3S,6S,12S,15S,23S)-15-[3-[(2S,5S)-4-acetyl-5-butyl-6-oxopiperazin-2-yl]propanoylamino]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-12-(phenylmethoxymethyl)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• SMILES: CCCC[C@H]1C(=O)N[C@@H](CCC(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(c3ccccc3)NC(=O)[C@H](COCc3ccccc3)NC2=O)CN1C(C)=O
• InChI: InChI=1S/C58H78N14O11/c1-3-4-24-47-56(81)65-39(32-72(47)35(2)73)25-26-48(74)66-45-30-49(75)62-27-14-13-22-42(51(59)76)67-53(78)44(29-38-31-64-41-21-12-11-20-40(38)41)69-52(77)43(23-15-28-63-58(60)61)68-57(82)50(37-18-9-6-10-19-37)71-55(80)46(70-54(45)79)34-83-33-36-16-7-5-8-17-36/h5-12,16-21,31,39,42-47,50,64H,3-4,13-15,22-30,32-34H2,1-2H3,(H2,59,76)(H,62,75)(H,65,81)(H,66,74)(H,67,78)(H,68,82)(H,69,77)(H,70,79)(H,71,80)(H4,60,61,63)/t39-,42-,43-,44-,45-,46-,47-,50?/m0/s1
• InChIKey: GBCHNIFUHCTSPN-YGWCYWQZSA-N
• XLogP: 0.12
• TPSA: 385.62 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.35
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	12
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,15S,23S)-15-[3-[(2S,5S)-4-acetyl-5-butyl-6-oxopiperazin-2-yl]propanoylamino]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-12-(phenylmethoxymethyl)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The IUPAC name of (3S,6S,12S,15S,23S)-15-[3-[(2S,5S)-4-acetyl-5-butyl-6-oxopiperazin-2-yl]propanoylamino]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-12-(phenylmethoxymethyl)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (CID 88579330) is (3S,6S,12S,15S,23S)-15-[3-[(2S,5S)-4-acetyl-5-butyl-6-oxopiperazin-2-yl]propanoylamino]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-12-(phenylmethoxymethyl)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

What is the SMILES notation for (3S,6S,12S,15S,23S)-15-[3-[(2S,5S)-4-acetyl-5-butyl-6-oxopiperazin-2-yl]propanoylamino]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-12-(phenylmethoxymethyl)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The canonical SMILES for (3S,6S,12S,15S,23S)-15-[3-[(2S,5S)-4-acetyl-5-butyl-6-oxopiperazin-2-yl]propanoylamino]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-12-(phenylmethoxymethyl)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is CCCC[C@H]1C(=O)N[C@@H](CCC(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(c3ccccc3)NC(=O)[C@H](COCc3ccccc3)NC2=O)CN1C(C)=O.

What is the InChIKey of (3S,6S,12S,15S,23S)-15-[3-[(2S,5S)-4-acetyl-5-butyl-6-oxopiperazin-2-yl]propanoylamino]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-12-(phenylmethoxymethyl)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The InChIKey is GBCHNIFUHCTSPN-YGWCYWQZSA-N. The full InChI is InChI=1S/C58H78N14O11/c1-3-4-24-47-56(81)65-39(32-72(47)35(2)73)25-26-48(74)66-45-30-49(75)62-27-14-13-22-42(51(59)76)67-53(78)44(29-38-31-64-41-21-12-11-20-40(38)41)69-52(77)43(23-15-28-63-58(60)61)68-57(82)50(37-18-9-6-10-19-37)71-55(80)46(70-54(45)79)34-83-33-36-16-7-5-8-17-36/h5-12,16-21,31,39,42-47,50,64H,3-4,13-15,22-30,32-34H2,1-2H3,(H2,59,76)(H,62,75)(H,65,81)(H,66,74)(H,67,78)(H,68,82)(H,69,77)(H,70,79)(H,71,80)(H4,60,61,63)/t39-,42-,43-,44-,45-,46-,47-,50?/m0/s1.

What are the key properties of (3S,6S,12S,15S,23S)-15-[3-[(2S,5S)-4-acetyl-5-butyl-6-oxopiperazin-2-yl]propanoylamino]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-12-(phenylmethoxymethyl)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

(3S,6S,12S,15S,23S)-15-[3-[(2S,5S)-4-acetyl-5-butyl-6-oxopiperazin-2-yl]propanoylamino]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-12-(phenylmethoxymethyl)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide has a molecular weight of 1147.35 g/mol, XLogP of 0.12, 19 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,12S,15S,23S)-15-[3-[(2S,5S)-4-acetyl-5-butyl-6-oxopiperazin-2-yl]propanoylamino]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-12-(phenylmethoxymethyl)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is sourced from PubChem (CID 88579330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).