(1S,2S,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylcyclopropyl)carbamoylamino]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

C39H47N5O5 — CID 58705757

About (1S,2S,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylcyclopropyl)carbamoylamino]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

(1S,2S,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylcyclopropyl)carbamoylamino]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 58705757) has the molecular formula C39H47N5O5 and a molecular weight of 665.84 g/mol. Its IUPAC name is (1S,2S,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylcyclopropyl)carbamoylamino]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: (1S,2S,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylcyclopropyl)carbamoylamino]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: 58705757
• Molecular Formula: C39H47N5O5
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.36
• IUPAC Name: (1S,2S,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylcyclopropyl)carbamoylamino]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)NC1CC1c1ccccc1)C1Cc3ccccc3C1)C2(C)C)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C39H47N5O5/c1-5-7-17-29(34(45)36(47)40-18-6-2)41-35(46)33-31-28(39(31,3)4)22-44(33)37(48)32(26-19-24-15-11-12-16-25(24)20-26)43-38(49)42-30-21-27(30)23-13-9-8-10-14-23/h5-6,8-16,26-33H,1-2,7,17-22H2,3-4H3,(H,40,47)(H,41,46)(H2,42,43,49)/t27?,28-,29?,30?,31-,32+,33+/m1/s1
• InChIKey: BEMXLUJNCJHARB-BUXZOBOBSA-N
• XLogP: 3.43
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	3.43
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 (1S,2S,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylcyclopropyl)carbamoylamino]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 (1S,2S,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylcyclopropyl)carbamoylamino]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 58705757) is (1S,2S,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylcyclopropyl)carbamoylamino]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 (1S,2S,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylcyclopropyl)carbamoylamino]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 (1S,2S,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylcyclopropyl)carbamoylamino]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)NC1CC1c1ccccc1)C1Cc3ccccc3C1)C2(C)C)C(=O)C(=O)NCC=C.

What is the InChIKey of (1S,2S,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylcyclopropyl)carbamoylamino]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 BEMXLUJNCJHARB-BUXZOBOBSA-N. The full InChI is InChI=1S/C39H47N5O5/c1-5-7-17-29(34(45)36(47)40-18-6-2)41-35(46)33-31-28(39(31,3)4)22-44(33)37(48)32(26-19-24-15-11-12-16-25(24)20-26)43-38(49)42-30-21-27(30)23-13-9-8-10-14-23/h5-6,8-16,26-33H,1-2,7,17-22H2,3-4H3,(H,40,47)(H,41,46)(H2,42,43,49)/t27?,28-,29?,30?,31-,32+,33+/m1/s1.

What are the key properties of (1S,2S,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylcyclopropyl)carbamoylamino]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?

(1S,2S,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylcyclopropyl)carbamoylamino]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 665.84 g/mol, XLogP of 3.43, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylcyclopropyl)carbamoylamino]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 58705757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).