N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C30H51N7O6 — CID 163883813

IUPACN-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(CN1CCCNC1=O)NC(=O)N[C@H](C(=O)N1CCCC1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C
InChIInChI=1S/C30H51N7O6/c1-29(2,3)21(17-36-14-9-13-32-28(36)43)34-27(42)35-23(30(4,5)6)26(41)37-15-8-12-20(37)25(40)33-19(22(38)24(31)39)16-18-10-7-11-18/h18-21,23H,7-17H2,1-6H3,(H2,31,39)(H,32,43)(H,33,40)(H2,34,35,42)/t19?,20?,21?,23-/m1/s1
InChIKeyPVPFPTIEBZJNII-VLTFCKIESA-N
MW605.78 g/mol
LogP1.25
Rot. Bonds11

About N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 163883813) has the molecular formula C30H51N7O6 and a molecular weight of 605.78 g/mol. Its IUPAC name is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID163883813
Molecular FormulaC30H51N7O6
Molecular Weight605.78 g/mol
Exact Mass605.39
IUPAC NameN-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(CN1CCCNC1=O)NC(=O)N[C@H](C(=O)N1CCCC1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C
InChIInChI=1S/C30H51N7O6/c1-29(2,3)21(17-36-14-9-13-32-28(36)43)34-27(42)35-23(30(4,5)6)26(41)37-15-8-12-20(37)25(40)33-19(22(38)24(31)39)16-18-10-7-11-18/h18-21,23H,7-17H2,1-6H3,(H2,31,39)(H,32,43)(H,33,40)(H2,34,35,42)/t19?,20?,21?,23-/m1/s1
InChIKeyPVPFPTIEBZJNII-VLTFCKIESA-N
XLogP1.25
TPSA183.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.78
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Boceprevir
CID 10324367
4-cyclobutyl-3-{[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(propan-2-ylcarbamoyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-2-oxobutanamide
CID 10029184
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclobutyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 16087165
3-{[(1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclopropyl-2-oxobutanamide
CID 16087169
3-{[(1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclopropyl-2-oxobutanamide
CID 16087171
4-cyclopropyl-3-{[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(propan-2-ylcarbamoyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-2-oxobutanamide
CID 16087206
4-cyclobutyl-3-{[(1R,2S,5S)-3-[(2S)-2-({[(2R)-3,3-dimethylbutan-2-yl]carbamoyl}amino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-2-oxobutanamide
CID 16087207
4-cyclopropyl-3-{[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-{[(1-methylcyclopropyl)carbamoyl]amino}butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-2-oxobutanamide
CID 16087208
3-{[(1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclobutyl-2-oxobutanamide
CID 16087210
3-{[(1R,2S,5S)-3-[(2S)-2-{[tert-butyl(methyl)carbamoyl]amino}-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclopropyl-2-oxobutanamide
CID 16087170
3-{[(1R,2S,5S)-3-[(2S)-2-{[tert-butyl(methyl)carbamoyl]amino}-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclobutyl-2-oxobutanamide
CID 16087209
3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-3-cyclobutyl-2-oxopropanamide
CID 23647807

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 163883813) is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(C)(C)C(CN1CCCNC1=O)NC(=O)N[C@H](C(=O)N1CCCC1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C.
What is the InChIKey of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is PVPFPTIEBZJNII-VLTFCKIESA-N. The full InChI is InChI=1S/C30H51N7O6/c1-29(2,3)21(17-36-14-9-13-32-28(36)43)34-27(42)35-23(30(4,5)6)26(41)37-15-8-12-20(37)25(40)33-19(22(38)24(31)39)16-18-10-7-11-18/h18-21,23H,7-17H2,1-6H3,(H2,31,39)(H,32,43)(H,33,40)(H2,34,35,42)/t19?,20?,21?,23-/m1/s1.
What are the key properties of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 605.78 g/mol, XLogP of 1.25, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163883813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).