(1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C40H56N6O6 — CID 89133552

About (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89133552) has the molecular formula C40H56N6O6 and a molecular weight of 716.92 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 89133552
• Molecular Formula: C40H56N6O6
• Molecular Weight: 716.92 g/mol
• Exact Mass: 716.43
• IUPAC Name: (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C1Cc3ccccc3C1)C2(C)C)C1CC1
• InChI: InChI=1S/C40H56N6O6/c1-7-17-41-36(50)34(48)31(23-15-16-23)43-35(49)33-30-27(40(30,5)6)21-46(33)37(51)32(26-19-24-12-8-9-13-25(24)20-26)44-38(52)42-28(39(2,3)4)22-45-18-11-10-14-29(45)47/h7-9,12-13,23,26-28,30-33H,1,10-11,14-22H2,2-6H3,(H,41,50)(H,43,49)(H2,42,44,52)/t27-,28+,30-,31?,32-,33-/m0/s1
• InChIKey: HYIUAVKHMYQDEU-UVLOPTOZSA-N
• XLogP: 2.75
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.92
LogP ≤ 5	2.75
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 (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89133552) is (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C1Cc3ccccc3C1)C2(C)C)C1CC1.

What is the InChIKey of (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is HYIUAVKHMYQDEU-UVLOPTOZSA-N. The full InChI is InChI=1S/C40H56N6O6/c1-7-17-41-36(50)34(48)31(23-15-16-23)43-35(49)33-30-27(40(30,5)6)21-46(33)37(51)32(26-19-24-12-8-9-13-25(24)20-26)44-38(52)42-28(39(2,3)4)22-45-18-11-10-14-29(45)47/h7-9,12-13,23,26-28,30-33H,1,10-11,14-22H2,2-6H3,(H,41,50)(H,43,49)(H2,42,44,52)/t27-,28+,30-,31?,32-,33-/m0/s1.

What are the key properties of (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 716.92 g/mol, XLogP of 2.75, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 89133552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).