N-but-3-enyl-3-[[[1-[3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxohept-6-enamide

C35H61N5O7S — CID 123423448

About N-but-3-enyl-3-[[[1-[3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxohept-6-enamide

N-but-3-enyl-3-[[[1-[3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxohept-6-enamide (PubChem CID 123423448) has the molecular formula C35H61N5O7S and a molecular weight of 695.97 g/mol. Its IUPAC name is N-but-3-enyl-3-[[[1-[3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxohept-6-enamide.

Molecular Properties

• Compound Name: N-but-3-enyl-3-[[[1-[3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxohept-6-enamide
• PubChem CID: 123423448
• Molecular Formula: C35H61N5O7S
• Molecular Weight: 695.97 g/mol
• Exact Mass: 695.43
• IUPAC Name: N-but-3-enyl-3-[[[1-[3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxohept-6-enamide
• SMILES: C=CCCNC(=O)C(=O)C(CCC=C)NC(O)C1CCCN1C(=O)C(NC(=O)NC1(CS(=O)(=O)CCC(C)C)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C35H61N5O7S/c1-8-10-16-26(28(41)31(43)36-21-11-9-2)37-30(42)27-17-15-22-40(27)32(44)29(34(5,6)7)38-33(45)39-35(19-13-12-14-20-35)24-48(46,47)23-18-25(3)4/h8-9,25-27,29-30,37,42H,1-2,10-24H2,3-7H3,(H,36,43)(H2,38,39,45)
• InChIKey: GQRZSBHPXIURCI-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 174.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.97
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-3-[[[1-[3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxohept-6-enamide?

The IUPAC name of N-but-3-enyl-3-[[[1-[3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxohept-6-enamide (CID 123423448) is N-but-3-enyl-3-[[[1-[3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxohept-6-enamide.

What is the SMILES notation for N-but-3-enyl-3-[[[1-[3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxohept-6-enamide?

The canonical SMILES for N-but-3-enyl-3-[[[1-[3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxohept-6-enamide is C=CCCNC(=O)C(=O)C(CCC=C)NC(O)C1CCCN1C(=O)C(NC(=O)NC1(CS(=O)(=O)CCC(C)C)CCCCC1)C(C)(C)C.

What is the InChIKey of N-but-3-enyl-3-[[[1-[3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxohept-6-enamide?

The InChIKey is GQRZSBHPXIURCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61N5O7S/c1-8-10-16-26(28(41)31(43)36-21-11-9-2)37-30(42)27-17-15-22-40(27)32(44)29(34(5,6)7)38-33(45)39-35(19-13-12-14-20-35)24-48(46,47)23-18-25(3)4/h8-9,25-27,29-30,37,42H,1-2,10-24H2,3-7H3,(H,36,43)(H2,38,39,45).

What are the key properties of N-but-3-enyl-3-[[[1-[3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxohept-6-enamide?

N-but-3-enyl-3-[[[1-[3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxohept-6-enamide has a molecular weight of 695.97 g/mol, XLogP of 3.36, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-3-enyl-3-[[[1-[3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-oxohept-6-enamide is sourced from PubChem (CID 123423448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).