(2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C40H62N6O6 — CID 143351868

About (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143351868) has the molecular formula C40H62N6O6 and a molecular weight of 722.97 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143351868
• Molecular Formula: C40H62N6O6
• Molecular Weight: 722.97 g/mol
• Exact Mass: 722.47
• IUPAC Name: (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1ccc(N(C)C)cc1)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C40H62N6O6/c1-10-15-30(34(48)37(50)41-23-11-2)42-36(49)32-29(25(3)4)22-24-46(32)38(51)35(40(5,6)7)44-39(52)43-31(26-16-13-12-14-17-26)33(47)27-18-20-28(21-19-27)45(8)9/h11,18-21,25-26,29-32,35H,2,10,12-17,22-24H2,1,3-9H3,(H,41,50)(H,42,49)(H2,43,44,52)/t29-,30?,31+,32+,35-/m1/s1
• InChIKey: FKZZBYRBLXLIHJ-VLYJCPRWSA-N
• XLogP: 4.63
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.97
LogP ≤ 5	4.63
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 (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143351868) is (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1ccc(N(C)C)cc1)C1CCCCC1)C(C)(C)C.

What is the InChIKey of (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is FKZZBYRBLXLIHJ-VLYJCPRWSA-N. The full InChI is InChI=1S/C40H62N6O6/c1-10-15-30(34(48)37(50)41-23-11-2)42-36(49)32-29(25(3)4)22-24-46(32)38(51)35(40(5,6)7)44-39(52)43-31(26-16-13-12-14-17-26)33(47)27-18-20-28(21-19-27)45(8)9/h11,18-21,25-26,29-32,35H,2,10,12-17,22-24H2,1,3-9H3,(H,41,50)(H,42,49)(H2,43,44,52)/t29-,30?,31+,32+,35-/m1/s1.

What are the key properties of (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 722.97 g/mol, XLogP of 4.63, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143351868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).