(2S,5S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C41H61N5O7S — CID 58793566

About (2S,5S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S,5S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58793566) has the molecular formula C41H61N5O7S and a molecular weight of 768.03 g/mol. Its IUPAC name is (2S,5S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58793566
• Molecular Formula: C41H61N5O7S
• Molecular Weight: 768.03 g/mol
• Exact Mass: 767.43
• IUPAC Name: (2S,5S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CCC(C)C)CCCCC1)C1Cc3ccccc3C1)C2(C)C
• InChI: InChI=1S/C41H61N5O7S/c1-7-14-31(35(47)37(49)42-20-8-2)43-36(48)34-32-30(40(32,5)6)24-46(34)38(50)33(29-22-27-15-10-11-16-28(27)23-29)44-39(51)45-41(18-12-9-13-19-41)25-54(52,53)21-17-26(3)4/h8,10-11,15-16,26,29-34H,2,7,9,12-14,17-25H2,1,3-6H3,(H,42,49)(H,43,48)(H2,44,45,51)/t30-,31?,32?,33-,34-/m0/s1
• InChIKey: PHXUWNCLNBBZEN-ZBTOPUSSSA-N
• XLogP: 3.87
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	768.03
LogP ≤ 5	3.87
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 (2S,5S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S,5S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58793566) is (2S,5S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

The canonical SMILES for (2S,5S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CCC(C)C)CCCCC1)C1Cc3ccccc3C1)C2(C)C.

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

The InChIKey is PHXUWNCLNBBZEN-ZBTOPUSSSA-N. The full InChI is InChI=1S/C41H61N5O7S/c1-7-14-31(35(47)37(49)42-20-8-2)43-36(48)34-32-30(40(32,5)6)24-46(34)38(50)33(29-22-27-15-10-11-16-28(27)23-29)44-39(51)45-41(18-12-9-13-19-41)25-54(52,53)21-17-26(3)4/h8,10-11,15-16,26,29-34H,2,7,9,12-14,17-25H2,1,3-6H3,(H,42,49)(H,43,48)(H2,44,45,51)/t30-,31?,32?,33-,34-/m0/s1.

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

(2S,5S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 768.03 g/mol, XLogP of 3.87, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58793566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).