tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C29H45N3O6 — CID 158059278

IUPACtert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C1CCCCC1
InChIInChI=1S/C29H45N3O6/c1-29(2,3)38-28(37)31-23(18-8-5-4-6-9-18)27(36)32-16-19-10-7-11-21(19)24(32)22(33)15-20(14-17-12-13-17)25(34)26(30)35/h17-21,23-24H,4-16H2,1-3H3,(H2,30,35)(H,31,37)/t19-,20?,21-,23-,24-/m0/s1
InChIKeyOYFAAHCXXNBLFI-RHHNHKTJSA-N
MW531.69 g/mol
LogP3.52
Rot. Bonds10

About tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 158059278) has the molecular formula C29H45N3O6 and a molecular weight of 531.69 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID158059278
Molecular FormulaC29H45N3O6
Molecular Weight531.69 g/mol
Exact Mass531.33
IUPAC Nametert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C1CCCCC1
InChIInChI=1S/C29H45N3O6/c1-29(2,3)38-28(37)31-23(18-8-5-4-6-9-18)27(36)32-16-19-10-7-11-21(19)24(32)22(33)15-20(14-17-12-13-17)25(34)26(30)35/h17-21,23-24H,4-16H2,1-3H3,(H2,30,35)(H,31,37)/t19-,20?,21-,23-,24-/m0/s1
InChIKeyOYFAAHCXXNBLFI-RHHNHKTJSA-N
XLogP3.52
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(1R,2S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 161463135
tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclobutylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane
CID 123209877
5-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 157399293
tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58605372
tert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58987171
tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dibromo-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;[(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;[(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
CID 159707334
tert-butyl N-[1-cyclohexyl-2-[3-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl]carbamate
CID 58262996
benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate
CID 159834553
tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-methylcarbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 142268352
tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[1-cyclobutyl-4-[[2-[[(1S)-3-methyl-2-oxo-1-phenylbutyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 10078867
tert-butyl N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-[(1S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58705737
tert-butyl N-[(1S)-2-[(2S)-2-[(7R)-8-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-butyl-7-methyl-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 161279552

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 158059278) is tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is OYFAAHCXXNBLFI-RHHNHKTJSA-N. The full InChI is InChI=1S/C29H45N3O6/c1-29(2,3)38-28(37)31-23(18-8-5-4-6-9-18)27(36)32-16-19-10-7-11-21(19)24(32)22(33)15-20(14-17-12-13-17)25(34)26(30)35/h17-21,23-24H,4-16H2,1-3H3,(H2,30,35)(H,31,37)/t19-,20?,21-,23-,24-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 531.69 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 158059278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).