2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

C31H49N5O6 — CID 25190650

IUPAC2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILESCC(C)[C@H](NC(=O)N[C@H]1CCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C1CC1
InChIInChI=1S/C31H49N5O6/c1-17(2)23(25(37)18-14-15-18)35-30(42)34-21-13-11-9-7-5-6-8-10-12-20(26(38)27(32)39)33-28(40)24-22-19(31(22,3)4)16-36(24)29(21)41/h17-24H,5-16H2,1-4H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyYZZKGEWYUCSYFQ-BTNSXGMBSA-N
MW587.76 g/mol
LogP2.20
Rot. Bonds7

About 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (PubChem CID 25190650) has the molecular formula C31H49N5O6 and a molecular weight of 587.76 g/mol. Its IUPAC name is 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
PubChem CID25190650
Molecular FormulaC31H49N5O6
Molecular Weight587.76 g/mol
Exact Mass587.37
IUPAC Name2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILESCC(C)[C@H](NC(=O)N[C@H]1CCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C1CC1
InChIInChI=1S/C31H49N5O6/c1-17(2)23(25(37)18-14-15-18)35-30(42)34-21-13-11-9-7-5-6-8-10-12-20(26(38)27(32)39)33-28(40)24-22-19(31(22,3)4)16-36(24)29(21)41/h17-24H,5-16H2,1-4H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyYZZKGEWYUCSYFQ-BTNSXGMBSA-N
XLogP2.20
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.76
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide 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-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamate
CID 16087163
cyclopropyl N-[(2S)-1-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-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 16087168
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
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087197
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 16087200
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-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 16087202
propan-2-yl N-[(2S)-1-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-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 16087204
2-methylpropyl N-[(2S)-1-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-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 16087205
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The IUPAC name of 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (CID 25190650) is 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The canonical SMILES for 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is CC(C)[C@H](NC(=O)N[C@H]1CCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C1CC1.
What is the InChIKey of 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The InChIKey is YZZKGEWYUCSYFQ-BTNSXGMBSA-N. The full InChI is InChI=1S/C31H49N5O6/c1-17(2)23(25(37)18-14-15-18)35-30(42)34-21-13-11-9-7-5-6-8-10-12-20(26(38)27(32)39)33-28(40)24-22-19(31(22,3)4)16-36(24)29(21)41/h17-24H,5-16H2,1-4H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t19-,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide has a molecular weight of 587.76 g/mol, XLogP of 2.20, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is sourced from PubChem (CID 25190650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).