N-[5-[2-[[2-amino-3-oxo-3-(3-oxobutylamino)propyl]disulfanyl]ethylamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide

C48H78N8O7S3 — CID 123344847

About N-[5-[2-[[2-amino-3-oxo-3-(3-oxobutylamino)propyl]disulfanyl]ethylamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide

N-[5-[2-[[2-amino-3-oxo-3-(3-oxobutylamino)propyl]disulfanyl]ethylamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide (PubChem CID 123344847) has the molecular formula C48H78N8O7S3 and a molecular weight of 975.40 g/mol. Its IUPAC name is N-[5-[2-[[2-amino-3-oxo-3-(3-oxobutylamino)propyl]disulfanyl]ethylamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[[2-amino-3-oxo-3-(3-oxobutylamino)propyl]disulfanyl]ethylamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 123344847
• Molecular Formula: C48H78N8O7S3
• Molecular Weight: 975.40 g/mol
• Exact Mass: 974.52
• IUPAC Name: N-[5-[2-[[2-amino-3-oxo-3-(3-oxobutylamino)propyl]disulfanyl]ethylamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
• SMILES: CCCOC(CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)NCCSSCC(N)C(=O)NCCC(C)=O)cs1
• InChI: InChI=1S/C48H78N8O7S3/c1-10-24-63-41(28-40(31(3)4)56(9)48(62)42(32(5)11-2)54-46(61)39-19-15-16-23-55(39)8)47-53-38(30-64-47)45(60)52-36(27-35-17-13-12-14-18-35)26-33(6)43(58)51-22-25-65-66-29-37(49)44(59)50-21-20-34(7)57/h12-14,17-18,30-33,36-37,39-42H,10-11,15-16,19-29,49H2,1-9H3,(H,50,59)(H,51,58)(H,52,60)(H,54,61)
• InChIKey: VDPZGJJHAJZFOK-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 205.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.40
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[2-amino-3-oxo-3-(3-oxobutylamino)propyl]disulfanyl]ethylamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[5-[2-[[2-amino-3-oxo-3-(3-oxobutylamino)propyl]disulfanyl]ethylamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide (CID 123344847) is N-[5-[2-[[2-amino-3-oxo-3-(3-oxobutylamino)propyl]disulfanyl]ethylamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[5-[2-[[2-amino-3-oxo-3-(3-oxobutylamino)propyl]disulfanyl]ethylamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[5-[2-[[2-amino-3-oxo-3-(3-oxobutylamino)propyl]disulfanyl]ethylamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide is CCCOC(CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)NCCSSCC(N)C(=O)NCCC(C)=O)cs1.

What is the InChIKey of N-[5-[2-[[2-amino-3-oxo-3-(3-oxobutylamino)propyl]disulfanyl]ethylamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?

The InChIKey is VDPZGJJHAJZFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H78N8O7S3/c1-10-24-63-41(28-40(31(3)4)56(9)48(62)42(32(5)11-2)54-46(61)39-19-15-16-23-55(39)8)47-53-38(30-64-47)45(60)52-36(27-35-17-13-12-14-18-35)26-33(6)43(58)51-22-25-65-66-29-37(49)44(59)50-21-20-34(7)57/h12-14,17-18,30-33,36-37,39-42H,10-11,15-16,19-29,49H2,1-9H3,(H,50,59)(H,51,58)(H,52,60)(H,54,61).

What are the key properties of N-[5-[2-[[2-amino-3-oxo-3-(3-oxobutylamino)propyl]disulfanyl]ethylamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?

N-[5-[2-[[2-amino-3-oxo-3-(3-oxobutylamino)propyl]disulfanyl]ethylamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide has a molecular weight of 975.40 g/mol, XLogP of 5.79, 30 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[[2-amino-3-oxo-3-(3-oxobutylamino)propyl]disulfanyl]ethylamino]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123344847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).