propan-2-yl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C26H40N4O7 — CID 59519610

IUPACpropan-2-yl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(NC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C26H40N4O7/c1-6-7-18(22(32)24(34)27-15-8-9-15)28-23(33)21-16-10-11-19(31)17(16)12-30(21)25(35)20(13(2)3)29-26(36)37-14(4)5/h13-18,20-21H,6-12H2,1-5H3,(H,27,34)(H,28,33)(H,29,36)/t16-,17-,18?,20-,21-/m0/s1
InChIKeyNQFIPAHEZVNYKQ-YQYYNQGISA-N
MW520.63 g/mol
LogP1.08
Rot. Bonds11

About propan-2-yl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

propan-2-yl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59519610) has the molecular formula C26H40N4O7 and a molecular weight of 520.63 g/mol. Its IUPAC name is propan-2-yl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59519610
Molecular FormulaC26H40N4O7
Molecular Weight520.63 g/mol
Exact Mass520.29
IUPAC Namepropan-2-yl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(NC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C26H40N4O7/c1-6-7-18(22(32)24(34)27-15-8-9-15)28-23(33)21-16-10-11-19(31)17(16)12-30(21)25(35)20(13(2)3)29-26(36)37-14(4)5/h13-18,20-21H,6-12H2,1-5H3,(H,27,34)(H,28,33)(H,29,36)/t16-,17-,18?,20-,21-/m0/s1
InChIKeyNQFIPAHEZVNYKQ-YQYYNQGISA-N
XLogP1.08
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

(3S,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
CID 90144556
propan-2-yl N-[(2S)-1-[(3S,3aR,6aS)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 511060
methyl N-[(2R)-1-[[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70884555
propan-2-yl N-[(2S)-1-[(2S)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 511063
(3aS,6aR)-N-[1-(cyclobutylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 66694181
(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2R)-2-formyl-2-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
CID 162552873
(3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
CID 70331424
methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S,6R)-1-(cyclopropylamino)-6-fluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 177381076
(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
CID 59519772
(2R)-N-[(2S)-1-[(3S,3aS,6aR)-6-oxo-3-(4,5,8-trioxo-3-propylnonanoyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide
CID 159952199
(1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 16727492
(3S,3aS)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(6-oxo-1H-pyrazine-2-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59519717

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59519610) is propan-2-yl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCC(NC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)NC1CC1.
What is the InChIKey of propan-2-yl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NQFIPAHEZVNYKQ-YQYYNQGISA-N. The full InChI is InChI=1S/C26H40N4O7/c1-6-7-18(22(32)24(34)27-15-8-9-15)28-23(33)21-16-10-11-19(31)17(16)12-30(21)25(35)20(13(2)3)29-26(36)37-14(4)5/h13-18,20-21H,6-12H2,1-5H3,(H,27,34)(H,28,33)(H,29,36)/t16-,17-,18?,20-,21-/m0/s1.
What are the key properties of propan-2-yl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
propan-2-yl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 520.63 g/mol, XLogP of 1.08, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59519610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).