2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate

C38H54N8O7S2 — CID 59917331

IUPAC2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate
SMILESCCCC(NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)NC(c1ccccc1)c1ncn[nH]1
InChIInChI=1S/C38H54N8O7S2/c1-4-12-27(32(48)35(50)39-20-29(47)43-30(33-40-23-41-45-33)25-13-7-5-8-14-25)42-34(49)28-19-38(54-17-11-18-55-38)22-46(28)36(51)31(26-15-9-6-10-16-26)44-37(52)53-21-24(2)3/h5,7-8,13-14,23-24,26-28,30-31H,4,6,9-12,15-22H2,1-3H3,(H,39,50)(H,42,49)(H,43,47)(H,44,52)(H,40,41,45)/t27?,28-,30?,31-/m0/s1
InChIKeyGUDIIRAOXYTHHB-NGTJJBFNSA-N
MW799.03 g/mol
LogP3.48
Rot. Bonds16

About 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate

2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate (PubChem CID 59917331) has the molecular formula C38H54N8O7S2 and a molecular weight of 799.03 g/mol. Its IUPAC name is 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate
PubChem CID59917331
Molecular FormulaC38H54N8O7S2
Molecular Weight799.03 g/mol
Exact Mass798.36
IUPAC Name2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate
SMILESCCCC(NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)NC(c1ccccc1)c1ncn[nH]1
InChIInChI=1S/C38H54N8O7S2/c1-4-12-27(32(48)35(50)39-20-29(47)43-30(33-40-23-41-45-33)25-13-7-5-8-14-25)42-34(49)28-19-38(54-17-11-18-55-38)22-46(28)36(51)31(26-15-9-6-10-16-26)44-37(52)53-21-24(2)3/h5,7-8,13-14,23-24,26-28,30-31H,4,6,9-12,15-22H2,1-3H3,(H,39,50)(H,42,49)(H,43,47)(H,44,52)(H,40,41,45)/t27?,28-,30?,31-/m0/s1
InChIKeyGUDIIRAOXYTHHB-NGTJJBFNSA-N
XLogP3.48
TPSA204.58 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.03
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-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-dioxo-1-[[2-oxo-2-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate?
The IUPAC name of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate (CID 59917331) is 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate is CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)NC(c1ccccc1)c1ncn[nH]1.
What is the InChIKey of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate?
The InChIKey is GUDIIRAOXYTHHB-NGTJJBFNSA-N. The full InChI is InChI=1S/C38H54N8O7S2/c1-4-12-27(32(48)35(50)39-20-29(47)43-30(33-40-23-41-45-33)25-13-7-5-8-14-25)42-34(49)28-19-38(54-17-11-18-55-38)22-46(28)36(51)31(26-15-9-6-10-16-26)44-37(52)53-21-24(2)3/h5,7-8,13-14,23-24,26-28,30-31H,4,6,9-12,15-22H2,1-3H3,(H,39,50)(H,42,49)(H,43,47)(H,44,52)(H,40,41,45)/t27?,28-,30?,31-/m0/s1.
What are the key properties of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate?
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate has a molecular weight of 799.03 g/mol, XLogP of 3.48, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 59917331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).