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

C53H73N19O10 — CID 88579549

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

(3S,6S,12S,15S,23S)-15-[[2-[(2S,5S)-4-acetyl-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazin-2-yl]acetyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (PubChem CID 88579549) has the molecular formula C53H73N19O10 and a molecular weight of 1136.29 g/mol. Its IUPAC name is (3S,6S,12S,15S,23S)-15-[[2-[(2S,5S)-4-acetyl-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazin-2-yl]acetyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,12S,15S,23S)-15-[[2-[(2S,5S)-4-acetyl-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazin-2-yl]acetyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• PubChem CID: 88579549
• Molecular Formula: C53H73N19O10
• Molecular Weight: 1136.29 g/mol
• Exact Mass: 1135.58
• IUPAC Name: (3S,6S,12S,15S,23S)-15-[[2-[(2S,5S)-4-acetyl-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazin-2-yl]acetyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• SMILES: CC(=O)N1C[C@H](CC(=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](Cc3cnc[nH]3)NC2=O)NC(=O)[C@@H]1CCCN=C(N)N
• InChI: InChI=1S/C53H73N19O10/c1-29(73)72-27-33(65-50(81)41(72)17-10-20-62-53(57)58)23-43(75)66-40-24-42(74)60-18-8-7-15-36(45(54)76)67-47(78)38(21-31-25-63-35-14-6-5-13-34(31)35)69-46(77)37(16-9-19-61-52(55)56)68-51(82)44(30-11-3-2-4-12-30)71-49(80)39(70-48(40)79)22-32-26-59-28-64-32/h2-6,11-14,25-26,28,33,36-41,44,63H,7-10,15-24,27H2,1H3,(H2,54,76)(H,59,64)(H,60,74)(H,65,81)(H,66,75)(H,67,78)(H,68,82)(H,69,77)(H,70,79)(H,71,80)(H4,55,56,61)(H4,57,58,62)/t33-,36-,37-,38-,39-,40-,41-,44?/m0/s1
• InChIKey: MQSYHMMUWQNRTD-ZRFUTFDNSA-N
• XLogP: -3.65
• TPSA: 469.47 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.29
LogP ≤ 5	-3.65
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of (3S,6S,12S,15S,23S)-15-[[2-[(2S,5S)-4-acetyl-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazin-2-yl]acetyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (CID 88579549) is (3S,6S,12S,15S,23S)-15-[[2-[(2S,5S)-4-acetyl-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazin-2-yl]acetyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

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

The canonical SMILES for (3S,6S,12S,15S,23S)-15-[[2-[(2S,5S)-4-acetyl-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazin-2-yl]acetyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is CC(=O)N1C[C@H](CC(=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](Cc3cnc[nH]3)NC2=O)NC(=O)[C@@H]1CCCN=C(N)N.

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

The InChIKey is MQSYHMMUWQNRTD-ZRFUTFDNSA-N. The full InChI is InChI=1S/C53H73N19O10/c1-29(73)72-27-33(65-50(81)41(72)17-10-20-62-53(57)58)23-43(75)66-40-24-42(74)60-18-8-7-15-36(45(54)76)67-47(78)38(21-31-25-63-35-14-6-5-13-34(31)35)69-46(77)37(16-9-19-61-52(55)56)68-51(82)44(30-11-3-2-4-12-30)71-49(80)39(70-48(40)79)22-32-26-59-28-64-32/h2-6,11-14,25-26,28,33,36-41,44,63H,7-10,15-24,27H2,1H3,(H2,54,76)(H,59,64)(H,60,74)(H,65,81)(H,66,75)(H,67,78)(H,68,82)(H,69,77)(H,70,79)(H,71,80)(H4,55,56,61)(H4,57,58,62)/t33-,36-,37-,38-,39-,40-,41-,44?/m0/s1.

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

(3S,6S,12S,15S,23S)-15-[[2-[(2S,5S)-4-acetyl-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazin-2-yl]acetyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide has a molecular weight of 1136.29 g/mol, XLogP of -3.65, 17 rotatable bonds, 15 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,12S,15S,23S)-15-[[2-[(2S,5S)-4-acetyl-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazin-2-yl]acetyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is sourced from PubChem (CID 88579549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).