2-methylpropyl N-[(1S)-2-[(8S)-8-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C36H52N6O10 — CID 58605236

About 2-methylpropyl N-[(1S)-2-[(8S)-8-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclohexyl-2-oxoethyl]carbamate

2-methylpropyl N-[(1S)-2-[(8S)-8-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58605236) has the molecular formula C36H52N6O10 and a molecular weight of 728.84 g/mol. Its IUPAC name is 2-methylpropyl N-[(1S)-2-[(8S)-8-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(1S)-2-[(8S)-8-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 58605236
• Molecular Formula: C36H52N6O10
• Molecular Weight: 728.84 g/mol
• Exact Mass: 728.37
• IUPAC Name: 2-methylpropyl N-[(1S)-2-[(8S)-8-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)OCCO2)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1
• InChI: InChI=1S/C36H52N6O10/c1-4-11-25(30(44)33(47)38-19-27(43)40-28(31(37)45)23-12-7-5-8-13-23)39-32(46)26-18-36(51-16-17-52-36)21-42(26)34(48)29(24-14-9-6-10-15-24)41-35(49)50-20-22(2)3/h5,7-8,12-13,22,24-26,28-29H,4,6,9-11,14-21H2,1-3H3,(H2,37,45)(H,38,47)(H,39,46)(H,40,43)(H,41,49)/t25?,26-,28?,29-/m0/s1
• InChIKey: RBMRGMPKZSFSDW-AVFFZFNYSA-N
• XLogP: 0.97
• TPSA: 224.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.84
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(1S)-2-[(8S)-8-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[(1S)-2-[(8S)-8-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58605236) is 2-methylpropyl N-[(1S)-2-[(8S)-8-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(1S)-2-[(8S)-8-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(1S)-2-[(8S)-8-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)OCCO2)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1.

What is the InChIKey of 2-methylpropyl N-[(1S)-2-[(8S)-8-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is RBMRGMPKZSFSDW-AVFFZFNYSA-N. The full InChI is InChI=1S/C36H52N6O10/c1-4-11-25(30(44)33(47)38-19-27(43)40-28(31(37)45)23-12-7-5-8-13-23)39-32(46)26-18-36(51-16-17-52-36)21-42(26)34(48)29(24-14-9-6-10-15-24)41-35(49)50-20-22(2)3/h5,7-8,12-13,22,24-26,28-29H,4,6,9-11,14-21H2,1-3H3,(H2,37,45)(H,38,47)(H,39,46)(H,40,43)(H,41,49)/t25?,26-,28?,29-/m0/s1.

What are the key properties of 2-methylpropyl N-[(1S)-2-[(8S)-8-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

2-methylpropyl N-[(1S)-2-[(8S)-8-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 728.84 g/mol, XLogP of 0.97, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(1S)-2-[(8S)-8-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58605236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).