phenyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]piperazine-1-carboxylate

C31H47N3O6 — CID 58893013

IUPACphenyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)C[C@@H](CC1CCCC1)C(=O)N[C@H](C(=O)N1CCN(C(=O)Oc2ccccc2)CC1)C(C)(C)C
InChIInChI=1S/C31H47N3O6/c1-30(2,3)26(28(37)33-16-18-34(19-17-33)29(38)39-24-14-8-7-9-15-24)32-27(36)23(20-22-12-10-11-13-22)21-25(35)40-31(4,5)6/h7-9,14-15,22-23,26H,10-13,16-21H2,1-6H3,(H,32,36)/t23-,26-/m1/s1
InChIKeyOUGKTGHRMJRRJC-ZEQKJWHPSA-N
MW557.73 g/mol
LogP4.79
Rot. Bonds8

About phenyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]piperazine-1-carboxylate

phenyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]piperazine-1-carboxylate (PubChem CID 58893013) has the molecular formula C31H47N3O6 and a molecular weight of 557.73 g/mol. Its IUPAC name is phenyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]piperazine-1-carboxylate
PubChem CID58893013
Molecular FormulaC31H47N3O6
Molecular Weight557.73 g/mol
Exact Mass557.35
IUPAC Namephenyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)C[C@@H](CC1CCCC1)C(=O)N[C@H](C(=O)N1CCN(C(=O)Oc2ccccc2)CC1)C(C)(C)C
InChIInChI=1S/C31H47N3O6/c1-30(2,3)26(28(37)33-16-18-34(19-17-33)29(38)39-24-14-8-7-9-15-24)32-27(36)23(20-22-12-10-11-13-22)21-25(35)40-31(4,5)6/h7-9,14-15,22-23,26H,10-13,16-21H2,1-6H3,(H,32,36)/t23-,26-/m1/s1
InChIKeyOUGKTGHRMJRRJC-ZEQKJWHPSA-N
XLogP4.79
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.73
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze phenyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]piperazine-1-carboxylate?
The IUPAC name of phenyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]piperazine-1-carboxylate (CID 58893013) is phenyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)C[C@@H](CC1CCCC1)C(=O)N[C@H](C(=O)N1CCN(C(=O)Oc2ccccc2)CC1)C(C)(C)C.
What is the InChIKey of phenyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]piperazine-1-carboxylate?
The InChIKey is OUGKTGHRMJRRJC-ZEQKJWHPSA-N. The full InChI is InChI=1S/C31H47N3O6/c1-30(2,3)26(28(37)33-16-18-34(19-17-33)29(38)39-24-14-8-7-9-15-24)32-27(36)23(20-22-12-10-11-13-22)21-25(35)40-31(4,5)6/h7-9,14-15,22-23,26H,10-13,16-21H2,1-6H3,(H,32,36)/t23-,26-/m1/s1.
What are the key properties of phenyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]piperazine-1-carboxylate?
phenyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]piperazine-1-carboxylate has a molecular weight of 557.73 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 58893013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).