(2S)-N-[6-amino-1-[[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide

C34H47N9O5 — CID 146257238

About (2S)-N-[6-amino-1-[[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[6-amino-1-[[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 146257238) has the molecular formula C34H47N9O5 and a molecular weight of 661.81 g/mol. Its IUPAC name is (2S)-N-[6-amino-1-[[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[6-amino-1-[[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 146257238
• Molecular Formula: C34H47N9O5
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.37
• IUPAC Name: (2S)-N-[6-amino-1-[[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
• SMILES: C#CCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(N)=O
• InChI: InChI=1S/C34H47N9O5/c1-2-10-25(30(36)45)40-31(46)27(16-8-19-39-34(37)38)41-32(47)26(15-5-6-18-35)42-33(48)28-17-9-20-43(28)29(44)21-23-13-7-12-22-11-3-4-14-24(22)23/h1,3-4,7,11-14,25-28H,5-6,8-10,15-21,35H2,(H2,36,45)(H,40,46)(H,41,47)(H,42,48)(H4,37,38,39)/t25?,26?,27?,28-/m0/s1
• InChIKey: MEBHFQWYXSPCCZ-OYGGZRDRSA-N
• XLogP: -0.48
• TPSA: 241.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.81
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-amino-1-[[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[6-amino-1-[[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide (CID 146257238) is (2S)-N-[6-amino-1-[[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[6-amino-1-[[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[6-amino-1-[[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide is C#CCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(N)=O.

What is the InChIKey of (2S)-N-[6-amino-1-[[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?

The InChIKey is MEBHFQWYXSPCCZ-OYGGZRDRSA-N. The full InChI is InChI=1S/C34H47N9O5/c1-2-10-25(30(36)45)40-31(46)27(16-8-19-39-34(37)38)41-32(47)26(15-5-6-18-35)42-33(48)28-17-9-20-43(28)29(44)21-23-13-7-12-22-11-3-4-14-24(22)23/h1,3-4,7,11-14,25-28H,5-6,8-10,15-21,35H2,(H2,36,45)(H,40,46)(H,41,47)(H,42,48)(H4,37,38,39)/t25?,26?,27?,28-/m0/s1.

What are the key properties of (2S)-N-[6-amino-1-[[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?

(2S)-N-[6-amino-1-[[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 661.81 g/mol, XLogP of -0.48, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[6-amino-1-[[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146257238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).