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

C39H58N6O10 — CID 58705722

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

2-methylpropyl N-[1-cyclohexyl-2-[(3S,8S)-8-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate (PubChem CID 58705722) has the molecular formula C39H58N6O10 and a molecular weight of 770.93 g/mol. Its IUPAC name is 2-methylpropyl N-[1-cyclohexyl-2-[(3S,8S)-8-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[1-cyclohexyl-2-[(3S,8S)-8-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
• PubChem CID: 58705722
• Molecular Formula: C39H58N6O10
• Molecular Weight: 770.93 g/mol
• Exact Mass: 770.42
• IUPAC Name: 2-methylpropyl N-[1-cyclohexyl-2-[(3S,8S)-8-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)OC[C@H](C)O2)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C39H58N6O10/c1-7-14-28(33(47)35(49)40-20-30(46)42-31(36(50)44(5)6)26-15-10-8-11-16-26)41-34(48)29-19-39(54-22-25(4)55-39)23-45(29)37(51)32(27-17-12-9-13-18-27)43-38(52)53-21-24(2)3/h8,10-11,15-16,24-25,27-29,31-32H,7,9,12-14,17-23H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t25-,28?,29-,31?,32?,39?/m0/s1
• InChIKey: FBPAZNDNJAARMG-ASQVAGTPSA-N
• XLogP: 1.97
• TPSA: 201.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.93
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
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-[1-cyclohexyl-2-[(3S,8S)-8-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[1-cyclohexyl-2-[(3S,8S)-8-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate (CID 58705722) is 2-methylpropyl N-[1-cyclohexyl-2-[(3S,8S)-8-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate.

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

The canonical SMILES for 2-methylpropyl N-[1-cyclohexyl-2-[(3S,8S)-8-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate is CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)OC[C@H](C)O2)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.

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

The InChIKey is FBPAZNDNJAARMG-ASQVAGTPSA-N. The full InChI is InChI=1S/C39H58N6O10/c1-7-14-28(33(47)35(49)40-20-30(46)42-31(36(50)44(5)6)26-15-10-8-11-16-26)41-34(48)29-19-39(54-22-25(4)55-39)23-45(29)37(51)32(27-17-12-9-13-18-27)43-38(52)53-21-24(2)3/h8,10-11,15-16,24-25,27-29,31-32H,7,9,12-14,17-23H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t25-,28?,29-,31?,32?,39?/m0/s1.

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

2-methylpropyl N-[1-cyclohexyl-2-[(3S,8S)-8-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate has a molecular weight of 770.93 g/mol, XLogP of 1.97, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[1-cyclohexyl-2-[(3S,8S)-8-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58705722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).