acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide

C35H47N7O5 — CID 161297647

About acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide

acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide (PubChem CID 161297647) has the molecular formula C35H47N7O5 and a molecular weight of 645.80 g/mol. Its IUPAC name is acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide.

Molecular Properties

• Compound Name: acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide
• PubChem CID: 161297647
• Molecular Formula: C35H47N7O5
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.36
• IUPAC Name: acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide
• SMILES: CC(=O)O.CN(C)CCNC(=O)Cc1ccc(CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C33H43N7O3.C2H4O2/c1-40(2)21-20-36-29(41)22-24-15-17-25(18-16-24)23-38-31(42)28(14-9-19-37-33(34)35)39-32(43)30(26-10-5-3-6-11-26)27-12-7-4-8-13-27;1-2(3)4/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,36,41)(H,38,42)(H,39,43)(H4,34,35,37);1H3,(H,3,4)/t28-;/m1./s1
• InChIKey: VHEMONKPNAVJAK-LNLSOMNWSA-N
• XLogP: 1.98
• TPSA: 192.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide?

The IUPAC name of acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide (CID 161297647) is acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide.

What is the SMILES notation for acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide?

The canonical SMILES for acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide is CC(=O)O.CN(C)CCNC(=O)Cc1ccc(CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide?

The InChIKey is VHEMONKPNAVJAK-LNLSOMNWSA-N. The full InChI is InChI=1S/C33H43N7O3.C2H4O2/c1-40(2)21-20-36-29(41)22-24-15-17-25(18-16-24)23-38-31(42)28(14-9-19-37-33(34)35)39-32(43)30(26-10-5-3-6-11-26)27-12-7-4-8-13-27;1-2(3)4/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,36,41)(H,38,42)(H,39,43)(H4,34,35,37);1H3,(H,3,4)/t28-;/m1./s1.

What are the key properties of acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide?

acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide has a molecular weight of 645.80 g/mol, XLogP of 1.98, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide is sourced from PubChem (CID 161297647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).