(2S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-methoxy-3-methylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H57N5O6 — CID 58818607

About (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-methoxy-3-methylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-methoxy-3-methylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58818607) has the molecular formula C34H57N5O6 and a molecular weight of 631.86 g/mol. Its IUPAC name is (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-methoxy-3-methylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-methoxy-3-methylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58818607
• Molecular Formula: C34H57N5O6
• Molecular Weight: 631.86 g/mol
• Exact Mass: 631.43
• IUPAC Name: (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-methoxy-3-methylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)N[C@H](COC)C(C)C)C1(C)CCCCC1)C2(C)C
• InChI: InChI=1S/C34H57N5O6/c1-9-11-15-23(27(40)30(42)35-18-10-2)36-29(41)26-25-22(33(25,5)6)19-39(26)31(43)28(34(7)16-13-12-14-17-34)38-32(44)37-24(20-45-8)21(3)4/h10,21-26,28H,2,9,11-20H2,1,3-8H3,(H,35,42)(H,36,41)(H2,37,38,44)/t22?,23?,24-,25?,26+,28-/m1/s1
• InChIKey: AZQSGNDJDFFPOW-DUECVZMVSA-N
• XLogP: 3.32
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.86
LogP ≤ 5	3.32
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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-methoxy-3-methylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-methoxy-3-methylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58818607) is (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-methoxy-3-methylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-methoxy-3-methylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-methoxy-3-methylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)N[C@H](COC)C(C)C)C1(C)CCCCC1)C2(C)C.

What is the InChIKey of (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-methoxy-3-methylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is AZQSGNDJDFFPOW-DUECVZMVSA-N. The full InChI is InChI=1S/C34H57N5O6/c1-9-11-15-23(27(40)30(42)35-18-10-2)36-29(41)26-25-22(33(25,5)6)19-39(26)31(43)28(34(7)16-13-12-14-17-34)38-32(44)37-24(20-45-8)21(3)4/h10,21-26,28H,2,9,11-20H2,1,3-8H3,(H,35,42)(H,36,41)(H2,37,38,44)/t22?,23?,24-,25?,26+,28-/m1/s1.

What are the key properties of (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-methoxy-3-methylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-methoxy-3-methylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 631.86 g/mol, XLogP of 3.32, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-methoxy-3-methylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58818607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).