(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfinyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C42H57N7O6S — CID 70320149

About (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfinyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfinyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70320149) has the molecular formula C42H57N7O6S and a molecular weight of 788.03 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfinyl)amino]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-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfinyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70320149
• Molecular Formula: C42H57N7O6S
• Molecular Weight: 788.03 g/mol
• Exact Mass: 787.41
• IUPAC Name: (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfinyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)c1ccccn1)C(C)(C)C)C1Cc3ccccc3C1)C2(C)C
• InChI: InChI=1S/C42H57N7O6S/c1-8-18-44-38(52)36(50)30(20-25-16-17-25)45-37(51)35-33-29(42(33,5)6)23-49(35)39(53)34(28-21-26-13-9-10-14-27(26)22-28)47-40(54)46-31(41(2,3)4)24-48(7)56(55)32-15-11-12-19-43-32/h8-15,19,25,28-31,33-35H,1,16-18,20-24H2,2-7H3,(H,44,52)(H,45,51)(H2,46,47,54)/t29-,30?,31+,33-,34-,35-,56?/m0/s1
• InChIKey: KWZYIXRAZSVZHZ-JHEUJUFQSA-N
• XLogP: 3.17
• TPSA: 169.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	788.03
LogP ≤ 5	3.17
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,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfinyl)amino]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-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfinyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70320149) is (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfinyl)amino]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-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfinyl)amino]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-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfinyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)c1ccccn1)C(C)(C)C)C1Cc3ccccc3C1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfinyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is KWZYIXRAZSVZHZ-JHEUJUFQSA-N. The full InChI is InChI=1S/C42H57N7O6S/c1-8-18-44-38(52)36(50)30(20-25-16-17-25)45-37(51)35-33-29(42(33,5)6)23-49(35)39(53)34(28-21-26-13-9-10-14-27(26)22-28)47-40(54)46-31(41(2,3)4)24-48(7)56(55)32-15-11-12-19-43-32/h8-15,19,25,28-31,33-35H,1,16-18,20-24H2,2-7H3,(H,44,52)(H,45,51)(H2,46,47,54)/t29-,30?,31+,33-,34-,35-,56?/m0/s1.

What are the key properties of (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfinyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfinyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 788.03 g/mol, XLogP of 3.17, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfinyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70320149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).