(1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H52N6O6 — CID 11607090

About (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11607090) has the molecular formula C35H52N6O6 and a molecular weight of 652.84 g/mol. Its IUPAC name is (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 11607090
• Molecular Formula: C35H52N6O6
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.39
• IUPAC Name: (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C35H52N6O6/c1-9-15-36-31(45)28(43)23(17-21-13-14-21)37-30(44)27-26-22(35(26,7)8)18-41(27)32(46)29(34(4,5)6)39-33(47)38-24(20(2)3)19-40-16-11-10-12-25(40)42/h9-12,16,20-24,26-27,29H,1,13-15,17-19H2,2-8H3,(H,36,45)(H,37,44)(H2,38,39,47)/t22-,23?,24+,26-,27?,29+/m0/s1
• InChIKey: FPUPWMGOEHDKJF-CQGRTPBASA-N
• XLogP: 2.23
• TPSA: 158.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	2.23
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 (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11607090) is (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is FPUPWMGOEHDKJF-CQGRTPBASA-N. The full InChI is InChI=1S/C35H52N6O6/c1-9-15-36-31(45)28(43)23(17-21-13-14-21)37-30(44)27-26-22(35(26,7)8)18-41(27)32(46)29(34(4,5)6)39-33(47)38-24(20(2)3)19-40-16-11-10-12-25(40)42/h9-12,16,20-24,26-27,29H,1,13-15,17-19H2,2-8H3,(H,36,45)(H,37,44)(H2,38,39,47)/t22-,23?,24+,26-,27?,29+/m0/s1.

What are the key properties of (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 652.84 g/mol, XLogP of 2.23, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11607090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).