(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C39H55N5O5 — CID 59115420

About (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 59115420) has the molecular formula C39H55N5O5 and a molecular weight of 673.90 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 59115420
• Molecular Formula: C39H55N5O5
• Molecular Weight: 673.90 g/mol
• Exact Mass: 673.42
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)c1cccc(C(=C)C)c1)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C39H55N5O5/c1-9-11-20-29(33(45)35(47)40-21-10-2)41-34(46)32-30-28(38(30,5)6)23-44(32)36(48)31(25-16-13-12-14-17-25)42-37(49)43-39(7,8)27-19-15-18-26(22-27)24(3)4/h9-10,15,18-19,22,25,28-32H,1-3,11-14,16-17,20-21,23H2,4-8H3,(H,40,47)(H,41,46)(H2,42,43,49)/t28-,29?,30-,31-,32-/m0/s1
• InChIKey: IKCQOWDNQLVDIM-YGTOZAMFSA-N
• XLogP: 5.01
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.90
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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,2S,5S)-3-[(2S)-2-cyclohexyl-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 59115420) is (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)c1cccc(C(=C)C)c1)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC=C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is IKCQOWDNQLVDIM-YGTOZAMFSA-N. The full InChI is InChI=1S/C39H55N5O5/c1-9-11-20-29(33(45)35(47)40-21-10-2)41-34(46)32-30-28(38(30,5)6)23-44(32)36(48)31(25-16-13-12-14-17-25)42-37(49)43-39(7,8)27-19-15-18-26(22-27)24(3)4/h9-10,15,18-19,22,25,28-32H,1-3,11-14,16-17,20-21,23H2,4-8H3,(H,40,47)(H,41,46)(H2,42,43,49)/t28-,29?,30-,31-,32-/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 673.90 g/mol, XLogP of 5.01, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 59115420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).