tert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C32H42N2O4 — CID 121428645

IUPACtert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C32H42N2O4/c1-32(2,3)38-31(37)28-26-15-9-14-25(26)20-34(28)30(36)27(18-21-10-5-4-6-11-21)33-29(35)24-17-16-22-12-7-8-13-23(22)19-24/h7-8,12-13,16-17,19,21,25-28H,4-6,9-11,14-15,18,20H2,1-3H3,(H,33,35)/t25-,26-,27+,28-/m0/s1
InChIKeyDEGXDMLBBLWNAW-BPXGVECKSA-N
MW518.70 g/mol
LogP5.88
Rot. Bonds6

About tert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

tert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 121428645) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is tert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID121428645
Molecular FormulaC32H42N2O4
Molecular Weight518.70 g/mol
Exact Mass518.31
IUPAC Nametert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C32H42N2O4/c1-32(2,3)38-31(37)28-26-15-9-14-25(26)20-34(28)30(36)27(18-21-10-5-4-6-11-21)33-29(35)24-17-16-22-12-7-8-13-23(22)19-24/h7-8,12-13,16-17,19,21,25-28H,4-6,9-11,14-15,18,20H2,1-3H3,(H,33,35)/t25-,26-,27+,28-/m0/s1
InChIKeyDEGXDMLBBLWNAW-BPXGVECKSA-N
XLogP5.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate with MolForge

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Related Compounds

(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoic acid
CID 121414201
methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[[(Z)-1-hydrazinyl-3-hydroxy-3-methylbut-1-en-2-yl]amino]pyrrolidine-2-carboxylate
CID 145422558
tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59428213
(2S,3R,4R)-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxy-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide
CID 162478286
[(1R)-1-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid
CID 145107276
(2S,3R,4R)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxypyrrolidine-2-carboxamide
CID 162478291
tert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 162695325
benzyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59677764
tert-butyl (3R,3aR,6aS)-2-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 97053755
methyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate
CID 145422588
(2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 145422493
tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 54759248

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of tert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 121428645) is tert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is DEGXDMLBBLWNAW-BPXGVECKSA-N. The full InChI is InChI=1S/C32H42N2O4/c1-32(2,3)38-31(37)28-26-15-9-14-25(26)20-34(28)30(36)27(18-21-10-5-4-6-11-21)33-29(35)24-17-16-22-12-7-8-13-23(22)19-24/h7-8,12-13,16-17,19,21,25-28H,4-6,9-11,14-15,18,20H2,1-3H3,(H,33,35)/t25-,26-,27+,28-/m0/s1.
What are the key properties of tert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
tert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 518.70 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 121428645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).