(3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide

C52H72N16O9 — CID 159601861

About (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide

(3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide (PubChem CID 159601861) has the molecular formula C52H72N16O9 and a molecular weight of 1065.25 g/mol. Its IUPAC name is (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide
• PubChem CID: 159601861
• Molecular Formula: C52H72N16O9
• Molecular Weight: 1065.25 g/mol
• Exact Mass: 1064.57
• IUPAC Name: (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-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)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C52H72N16O9/c1-30(69)64-39(17-10-20-61-52(56)57)48(75)68-42-26-45(72)59-18-8-7-16-38(46(53)73)65-47(74)33(22-34-27-62-37-15-6-5-14-36(34)37)24-43(70)32(13-9-19-60-51(54)55)23-44(71)40(21-31-11-3-2-4-12-31)66-49(76)41(67-50(42)77)25-35-28-58-29-63-35/h2-6,11-12,14-15,27-29,32-33,38-42,62H,7-10,13,16-26H2,1H3,(H2,53,73)(H,58,63)(H,59,72)(H,64,69)(H,65,74)(H,66,76)(H,67,77)(H,68,75)(H4,54,55,60)(H4,56,57,61)/t32-,33-,38+,39-,40-,41+,42+/m1/s1
• InChIKey: MLOPNKIQONSMSI-BVKOYBDCSA-N
• XLogP: -1.20
• TPSA: 425.10 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.25
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	13
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,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide?

The IUPAC name of (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide (CID 159601861) is (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide.

What is the SMILES notation for (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide?

The canonical SMILES for (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-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)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide?

The InChIKey is MLOPNKIQONSMSI-BVKOYBDCSA-N. The full InChI is InChI=1S/C52H72N16O9/c1-30(69)64-39(17-10-20-61-52(56)57)48(75)68-42-26-45(72)59-18-8-7-16-38(46(53)73)65-47(74)33(22-34-27-62-37-15-6-5-14-36(34)37)24-43(70)32(13-9-19-60-51(54)55)23-44(71)40(21-31-11-3-2-4-12-31)66-49(76)41(67-50(42)77)25-35-28-58-29-63-35/h2-6,11-12,14-15,27-29,32-33,38-42,62H,7-10,13,16-26H2,1H3,(H2,53,73)(H,58,63)(H,59,72)(H,64,69)(H,65,74)(H,66,76)(H,67,77)(H,68,75)(H4,54,55,60)(H4,56,57,61)/t32-,33-,38+,39-,40-,41+,42+/m1/s1.

What are the key properties of (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide?

(3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide has a molecular weight of 1065.25 g/mol, XLogP of -1.20, 18 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide is sourced from PubChem (CID 159601861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).