N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-1-[2-[[1-[dimethylaminosulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C29H53N7O5S — CID 143363327

About N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-1-[2-[[1-[dimethylaminosulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-1-[2-[[1-[dimethylaminosulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143363327) has the molecular formula C29H53N7O5S and a molecular weight of 611.85 g/mol. Its IUPAC name is N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-1-[2-[[1-[dimethylaminosulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-1-[2-[[1-[dimethylaminosulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143363327
• Molecular Formula: C29H53N7O5S
• Molecular Weight: 611.85 g/mol
• Exact Mass: 611.38
• IUPAC Name: N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-1-[2-[[1-[dimethylaminosulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CN(C)SN(C)CC(NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CCC1CC1)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C29H53N7O5S/c1-28(2,3)21(17-35(9)42-34(7)8)32-27(41)33-23(29(4,5)6)26(40)36-16-10-11-20(36)25(39)31-19(22(37)24(30)38)15-14-18-12-13-18/h18-21,23H,10-17H2,1-9H3,(H2,30,38)(H,31,39)(H2,32,33,41)
• InChIKey: BKDZFLWWKAGNQX-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 157.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.85
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-1-[2-[[1-[dimethylaminosulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-1-[2-[[1-[dimethylaminosulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143363327) is N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-1-[2-[[1-[dimethylaminosulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-1-[2-[[1-[dimethylaminosulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-1-[2-[[1-[dimethylaminosulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CN(C)SN(C)CC(NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CCC1CC1)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-1-[2-[[1-[dimethylaminosulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is BKDZFLWWKAGNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N7O5S/c1-28(2,3)21(17-35(9)42-34(7)8)32-27(41)33-23(29(4,5)6)26(40)36-16-10-11-20(36)25(39)31-19(22(37)24(30)38)15-14-18-12-13-18/h18-21,23H,10-17H2,1-9H3,(H2,30,38)(H,31,39)(H2,32,33,41).

What are the key properties of N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-1-[2-[[1-[dimethylaminosulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-1-[2-[[1-[dimethylaminosulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 611.85 g/mol, XLogP of 1.89, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-1-[2-[[1-[dimethylaminosulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143363327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).