(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)octan-3-yl]pyrrolidine-2-carboxamide

C37H62N6O6 — CID 143350772

About (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)octan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)octan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 143350772) has the molecular formula C37H62N6O6 and a molecular weight of 686.94 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)octan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)octan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 143350772
• Molecular Formula: C37H62N6O6
• Molecular Weight: 686.94 g/mol
• Exact Mass: 686.47
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)octan-3-yl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C1(C)CCCCC1
• InChI: InChI=1S/C37H62N6O6/c1-7-9-11-17-26(30(45)33(47)38-22-8-2)39-32(46)27-18-16-24-43(27)34(48)31(37(6)20-13-10-14-21-37)41-35(49)40-28(36(3,4)5)25-42-23-15-12-19-29(42)44/h8,26-28,31H,2,7,9-25H2,1,3-6H3,(H,38,47)(H,39,46)(H2,40,41,49)/t26?,27-,28+,31+/m0/s1
• InChIKey: SDOYJBHLBFVGRU-XMLACPMZSA-N
• XLogP: 3.98
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.94
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)octan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)octan-3-yl]pyrrolidine-2-carboxamide (CID 143350772) is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)octan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)octan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)octan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C1(C)CCCCC1.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)octan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is SDOYJBHLBFVGRU-XMLACPMZSA-N. The full InChI is InChI=1S/C37H62N6O6/c1-7-9-11-17-26(30(45)33(47)38-22-8-2)39-32(46)27-18-16-24-43(27)34(48)31(37(6)20-13-10-14-21-37)41-35(49)40-28(36(3,4)5)25-42-23-15-12-19-29(42)44/h8,26-28,31H,2,7,9-25H2,1,3-6H3,(H,38,47)(H,39,46)(H2,40,41,49)/t26?,27-,28+,31+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)octan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)octan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 686.94 g/mol, XLogP of 3.98, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)octan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143350772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).