N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpiperidine-4-carboxamide

C32H39N7O4 — CID 11685697

About N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpiperidine-4-carboxamide

N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpiperidine-4-carboxamide (PubChem CID 11685697) has the molecular formula C32H39N7O4 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpiperidine-4-carboxamide
• PubChem CID: 11685697
• Molecular Formula: C32H39N7O4
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.31
• IUPAC Name: N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpiperidine-4-carboxamide
• SMILES: NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C1CCN(C(=O)c2ccccc2)CC1
• InChI: InChI=1S/C32H39N7O4/c33-28(40)27(20-21-12-13-22-7-4-5-10-25(22)19-21)38-30(42)26(11-6-16-36-32(34)35)37-29(41)23-14-17-39(18-15-23)31(43)24-8-2-1-3-9-24/h1-5,7-10,12-13,19,23,26-27H,6,11,14-18,20H2,(H2,33,40)(H,37,41)(H,38,42)(H4,34,35,36)/t26-,27-/m0/s1
• InChIKey: HMWRVOFMPBZYIE-SVBPBHIXSA-N
• XLogP: 1.44
• TPSA: 186.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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 N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpiperidine-4-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpiperidine-4-carboxamide (CID 11685697) is N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpiperidine-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpiperidine-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpiperidine-4-carboxamide is NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C1CCN(C(=O)c2ccccc2)CC1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpiperidine-4-carboxamide?

The InChIKey is HMWRVOFMPBZYIE-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H39N7O4/c33-28(40)27(20-21-12-13-22-7-4-5-10-25(22)19-21)38-30(42)26(11-6-16-36-32(34)35)37-29(41)23-14-17-39(18-15-23)31(43)24-8-2-1-3-9-24/h1-5,7-10,12-13,19,23,26-27H,6,11,14-18,20H2,(H2,33,40)(H,37,41)(H,38,42)(H4,34,35,36)/t26-,27-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpiperidine-4-carboxamide?

N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpiperidine-4-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 1.44, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpiperidine-4-carboxamide is sourced from PubChem (CID 11685697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).