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

C40H60N6O8 — CID 11520565

IUPAC2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate
SMILESCCCC(NC(=O)[C@@H]1CC2(CCCC2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C40H60N6O8/c1-6-15-29(34(48)36(50)41-23-31(47)43-32(37(51)45(4)5)27-16-9-7-10-17-27)42-35(49)30-22-40(20-13-14-21-40)25-46(30)38(52)33(28-18-11-8-12-19-28)44-39(53)54-24-26(2)3/h7,9-10,16-17,26,28-30,32-33H,6,8,11-15,18-25H2,1-5H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t29?,30-,32-,33-/m0/s1
InChIKeyOGQBSZUAEHZESX-OMVUIKPJSA-N
MW752.95 g/mol
LogP3.39
Rot. Bonds16

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

2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate (PubChem CID 11520565) has the molecular formula C40H60N6O8 and a molecular weight of 752.95 g/mol. Its IUPAC name is 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate
PubChem CID11520565
Molecular FormulaC40H60N6O8
Molecular Weight752.95 g/mol
Exact Mass752.45
IUPAC Name2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate
SMILESCCCC(NC(=O)[C@@H]1CC2(CCCC2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C40H60N6O8/c1-6-15-29(34(48)36(50)41-23-31(47)43-32(37(51)45(4)5)27-16-9-7-10-17-27)42-35(49)30-22-40(20-13-14-21-40)25-46(30)38(52)33(28-18-11-8-12-19-28)44-39(53)54-24-26(2)3/h7,9-10,16-17,26,28-30,32-33H,6,8,11-15,18-25H2,1-5H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t29?,30-,32-,33-/m0/s1
InChIKeyOGQBSZUAEHZESX-OMVUIKPJSA-N
XLogP3.39
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.95
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate?
The IUPAC name of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate (CID 11520565) is 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate is CCCC(NC(=O)[C@@H]1CC2(CCCC2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.
What is the InChIKey of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate?
The InChIKey is OGQBSZUAEHZESX-OMVUIKPJSA-N. The full InChI is InChI=1S/C40H60N6O8/c1-6-15-29(34(48)36(50)41-23-31(47)43-32(37(51)45(4)5)27-16-9-7-10-17-27)42-35(49)30-22-40(20-13-14-21-40)25-46(30)38(52)33(28-18-11-8-12-19-28)44-39(53)54-24-26(2)3/h7,9-10,16-17,26,28-30,32-33H,6,8,11-15,18-25H2,1-5H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t29?,30-,32-,33-/m0/s1.
What are the key properties of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate?
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate has a molecular weight of 752.95 g/mol, XLogP of 3.39, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 11520565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).