3-tert-butyl-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C35H59N5O7S — CID 70320884

About 3-tert-butyl-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

3-tert-butyl-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 70320884) has the molecular formula C35H59N5O7S and a molecular weight of 693.95 g/mol. Its IUPAC name is 3-tert-butyl-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 70320884
• Molecular Formula: C35H59N5O7S
• Molecular Weight: 693.95 g/mol
• Exact Mass: 693.41
• IUPAC Name: 3-tert-butyl-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1C(C(C)(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CC)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C35H59N5O7S/c1-9-19-36-30(43)27(41)25(21-23-14-15-23)37-29(42)26-24(33(3,4)5)16-20-40(26)31(44)28(34(6,7)8)38-32(45)39-35(17-12-11-13-18-35)22-48(46,47)10-2/h9,23-26,28H,1,10-22H2,2-8H3,(H,36,43)(H,37,42)(H2,38,39,45)/t24?,25?,26?,28-/m1/s1
• InChIKey: XORPIZBJOKERSF-WFQGRYOISA-N
• XLogP: 3.26
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.95
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of 3-tert-butyl-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 70320884) is 3-tert-butyl-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1C(C(C)(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CC)CCCCC1)C(C)(C)C.

What is the InChIKey of 3-tert-butyl-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is XORPIZBJOKERSF-WFQGRYOISA-N. The full InChI is InChI=1S/C35H59N5O7S/c1-9-19-36-30(43)27(41)25(21-23-14-15-23)37-29(42)26-24(33(3,4)5)16-20-40(26)31(44)28(34(6,7)8)38-32(45)39-35(17-12-11-13-18-35)22-48(46,47)10-2/h9,23-26,28H,1,10-22H2,2-8H3,(H,36,43)(H,37,42)(H2,38,39,45)/t24?,25?,26?,28-/m1/s1.

What are the key properties of 3-tert-butyl-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

3-tert-butyl-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 693.95 g/mol, XLogP of 3.26, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70320884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).