N-[(4R)-5-[[(2R,5R)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide

C41H49N9O6 — CID 160775247

About N-[(4R)-5-[[(2R,5R)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide

N-[(4R)-5-[[(2R,5R)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide (PubChem CID 160775247) has the molecular formula C41H49N9O6 and a molecular weight of 763.90 g/mol. Its IUPAC name is N-[(4R)-5-[[(2R,5R)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide.

Molecular Properties

• Compound Name: N-[(4R)-5-[[(2R,5R)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide
• PubChem CID: 160775247
• Molecular Formula: C41H49N9O6
• Molecular Weight: 763.90 g/mol
• Exact Mass: 763.38
• IUPAC Name: N-[(4R)-5-[[(2R,5R)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide
• SMILES: NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CNC(=O)c1ccccc1)Cc1cnc[nH]1
• InChI: InChI=1S/C41H49N9O6/c42-37(53)35(20-28-13-6-2-7-14-28)50-39(55)30(17-10-18-46-41(43)44)23-36(52)34(19-27-11-4-1-5-12-27)49-40(56)31(21-32-24-45-26-48-32)22-33(51)25-47-38(54)29-15-8-3-9-16-29/h1-9,11-16,24,26,30-31,34-35H,10,17-23,25H2,(H2,42,53)(H,45,48)(H,47,54)(H,49,56)(H,50,55)(H4,43,44,46)/t30-,31-,34-,35-/m1/s1
• InChIKey: RZVYHAKZTSSUBK-NJANNMLCSA-N
• XLogP: 1.53
• TPSA: 257.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.90
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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-[(4R)-5-[[(2R,5R)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide?

The IUPAC name of N-[(4R)-5-[[(2R,5R)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide (CID 160775247) is N-[(4R)-5-[[(2R,5R)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide.

What is the SMILES notation for N-[(4R)-5-[[(2R,5R)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide?

The canonical SMILES for N-[(4R)-5-[[(2R,5R)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide is NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CNC(=O)c1ccccc1)Cc1cnc[nH]1.

What is the InChIKey of N-[(4R)-5-[[(2R,5R)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide?

The InChIKey is RZVYHAKZTSSUBK-NJANNMLCSA-N. The full InChI is InChI=1S/C41H49N9O6/c42-37(53)35(20-28-13-6-2-7-14-28)50-39(55)30(17-10-18-46-41(43)44)23-36(52)34(19-27-11-4-1-5-12-27)49-40(56)31(21-32-24-45-26-48-32)22-33(51)25-47-38(54)29-15-8-3-9-16-29/h1-9,11-16,24,26,30-31,34-35H,10,17-23,25H2,(H2,42,53)(H,45,48)(H,47,54)(H,49,56)(H,50,55)(H4,43,44,46)/t30-,31-,34-,35-/m1/s1.

What are the key properties of N-[(4R)-5-[[(2R,5R)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide?

N-[(4R)-5-[[(2R,5R)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide has a molecular weight of 763.90 g/mol, XLogP of 1.53, 23 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-5-[[(2R,5R)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide is sourced from PubChem (CID 160775247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).