tert-butyl 2-[[2-[(3-formamido-2-oxohexanoyl)amino]acetyl]amino]-2-phenylacetate;2-methylpropyl N-[1-cyclohexyl-2-(6,10-dithia-2-azaspiro[4.5]decan-2-yl)-2-oxoethyl]carbamate

C41H63N5O9S2 — CID 157359256

About tert-butyl 2-[[2-[(3-formamido-2-oxohexanoyl)amino]acetyl]amino]-2-phenylacetate;2-methylpropyl N-[1-cyclohexyl-2-(6,10-dithia-2-azaspiro[4.5]decan-2-yl)-2-oxoethyl]carbamate

tert-butyl 2-[[2-[(3-formamido-2-oxohexanoyl)amino]acetyl]amino]-2-phenylacetate;2-methylpropyl N-[1-cyclohexyl-2-(6,10-dithia-2-azaspiro[4.5]decan-2-yl)-2-oxoethyl]carbamate (PubChem CID 157359256) has the molecular formula C41H63N5O9S2 and a molecular weight of 834.12 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(3-formamido-2-oxohexanoyl)amino]acetyl]amino]-2-phenylacetate;2-methylpropyl N-[1-cyclohexyl-2-(6,10-dithia-2-azaspiro[4.5]decan-2-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[(3-formamido-2-oxohexanoyl)amino]acetyl]amino]-2-phenylacetate;2-methylpropyl N-[1-cyclohexyl-2-(6,10-dithia-2-azaspiro[4.5]decan-2-yl)-2-oxoethyl]carbamate
• PubChem CID: 157359256
• Molecular Formula: C41H63N5O9S2
• Molecular Weight: 834.12 g/mol
• Exact Mass: 833.41
• IUPAC Name: tert-butyl 2-[[2-[(3-formamido-2-oxohexanoyl)amino]acetyl]amino]-2-phenylacetate;2-methylpropyl N-[1-cyclohexyl-2-(6,10-dithia-2-azaspiro[4.5]decan-2-yl)-2-oxoethyl]carbamate
• SMILES: CC(C)COC(=O)NC(C(=O)N1CCC2(C1)SCCCS2)C1CCCCC1.CCCC(NC=O)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C21H29N3O6.C20H34N2O3S2/c1-5-9-15(23-13-25)18(27)19(28)22-12-16(26)24-17(14-10-7-6-8-11-14)20(29)30-21(2,3)4;1-15(2)13-25-19(24)21-17(16-7-4-3-5-8-16)18(23)22-10-9-20(14-22)26-11-6-12-27-20/h6-8,10-11,13,15,17H,5,9,12H2,1-4H3,(H,22,28)(H,23,25)(H,24,26);15-17H,3-14H2,1-2H3,(H,21,24)
• InChIKey: BILDSILHCGJKLA-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.12
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(3-formamido-2-oxohexanoyl)amino]acetyl]amino]-2-phenylacetate;2-methylpropyl N-[1-cyclohexyl-2-(6,10-dithia-2-azaspiro[4.5]decan-2-yl)-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl 2-[[2-[(3-formamido-2-oxohexanoyl)amino]acetyl]amino]-2-phenylacetate;2-methylpropyl N-[1-cyclohexyl-2-(6,10-dithia-2-azaspiro[4.5]decan-2-yl)-2-oxoethyl]carbamate (CID 157359256) is tert-butyl 2-[[2-[(3-formamido-2-oxohexanoyl)amino]acetyl]amino]-2-phenylacetate;2-methylpropyl N-[1-cyclohexyl-2-(6,10-dithia-2-azaspiro[4.5]decan-2-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl 2-[[2-[(3-formamido-2-oxohexanoyl)amino]acetyl]amino]-2-phenylacetate;2-methylpropyl N-[1-cyclohexyl-2-(6,10-dithia-2-azaspiro[4.5]decan-2-yl)-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl 2-[[2-[(3-formamido-2-oxohexanoyl)amino]acetyl]amino]-2-phenylacetate;2-methylpropyl N-[1-cyclohexyl-2-(6,10-dithia-2-azaspiro[4.5]decan-2-yl)-2-oxoethyl]carbamate is CC(C)COC(=O)NC(C(=O)N1CCC2(C1)SCCCS2)C1CCCCC1.CCCC(NC=O)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl 2-[[2-[(3-formamido-2-oxohexanoyl)amino]acetyl]amino]-2-phenylacetate;2-methylpropyl N-[1-cyclohexyl-2-(6,10-dithia-2-azaspiro[4.5]decan-2-yl)-2-oxoethyl]carbamate?

The InChIKey is BILDSILHCGJKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6.C20H34N2O3S2/c1-5-9-15(23-13-25)18(27)19(28)22-12-16(26)24-17(14-10-7-6-8-11-14)20(29)30-21(2,3)4;1-15(2)13-25-19(24)21-17(16-7-4-3-5-8-16)18(23)22-10-9-20(14-22)26-11-6-12-27-20/h6-8,10-11,13,15,17H,5,9,12H2,1-4H3,(H,22,28)(H,23,25)(H,24,26);15-17H,3-14H2,1-2H3,(H,21,24).

What are the key properties of tert-butyl 2-[[2-[(3-formamido-2-oxohexanoyl)amino]acetyl]amino]-2-phenylacetate;2-methylpropyl N-[1-cyclohexyl-2-(6,10-dithia-2-azaspiro[4.5]decan-2-yl)-2-oxoethyl]carbamate?

tert-butyl 2-[[2-[(3-formamido-2-oxohexanoyl)amino]acetyl]amino]-2-phenylacetate;2-methylpropyl N-[1-cyclohexyl-2-(6,10-dithia-2-azaspiro[4.5]decan-2-yl)-2-oxoethyl]carbamate has a molecular weight of 834.12 g/mol, XLogP of 4.90, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[(3-formamido-2-oxohexanoyl)amino]acetyl]amino]-2-phenylacetate;2-methylpropyl N-[1-cyclohexyl-2-(6,10-dithia-2-azaspiro[4.5]decan-2-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 157359256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).