(2S)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C38H62N6O6 — CID 143100711

About (2S)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143100711) has the molecular formula C38H62N6O6 and a molecular weight of 698.95 g/mol. Its IUPAC name is (2S)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 143100711
• Molecular Formula: C38H62N6O6
• Molecular Weight: 698.95 g/mol
• Exact Mass: 698.47
• IUPAC Name: (2S)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC1CCC1)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C38H62N6O6/c1-10-19-39-33(48)30(46)25(18-17-23-14-13-15-23)40-32(47)29-28-24(38(28,8)9)21-44(29)34(49)31(37(5,6)7)42-35(50)41-26(36(2,3)4)22-43-20-12-11-16-27(43)45/h10,23-26,28-29,31H,1,11-22H2,2-9H3,(H,39,48)(H,40,47)(H2,41,42,50)/t24?,25?,26-,28?,29+,31-/m1/s1
• InChIKey: HGEOSGGKHWENJI-CYVUZLPOSA-N
• XLogP: 3.55
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.95
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143100711) is (2S)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC1CCC1)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (2S)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is HGEOSGGKHWENJI-CYVUZLPOSA-N. The full InChI is InChI=1S/C38H62N6O6/c1-10-19-39-33(48)30(46)25(18-17-23-14-13-15-23)40-32(47)29-28-24(38(28,8)9)21-44(29)34(49)31(37(5,6)7)42-35(50)41-26(36(2,3)4)22-43-20-12-11-16-27(43)45/h10,23-26,28-29,31H,1,11-22H2,2-9H3,(H,39,48)(H,40,47)(H2,41,42,50)/t24?,25?,26-,28?,29+,31-/m1/s1.

What are the key properties of (2S)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 698.95 g/mol, XLogP of 3.55, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143100711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).