cis-phenacyl (1R,2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)hexanoyl]amino]cyclopentane-1-carboxylate

C31H34N2O5 — CID 59453968

IUPACcis-phenacyl (1R,2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)hexanoyl]amino]cyclopentane-1-carboxylate
SMILESCCCC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@H]1CCC[C@H]1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C31H34N2O5/c1-2-3-15-27(33-29(35)24-18-17-21-10-7-8-13-23(21)19-24)30(36)32-26-16-9-14-25(26)31(37)38-20-28(34)22-11-5-4-6-12-22/h4-8,10-13,17-19,25-27H,2-3,9,14-16,20H2,1H3,(H,32,36)(H,33,35)/t25-,26+,27+/m1/s1
InChIKeyALKRBWWBTUJENI-PVHODMMVSA-N
MW514.62 g/mol
LogP4.84
Rot. Bonds11

About cis-phenacyl (1R,2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)hexanoyl]amino]cyclopentane-1-carboxylate

cis-phenacyl (1R,2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)hexanoyl]amino]cyclopentane-1-carboxylate (PubChem CID 59453968) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is cis-phenacyl (1R,2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)hexanoyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-phenacyl (1R,2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)hexanoyl]amino]cyclopentane-1-carboxylate
PubChem CID59453968
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Namecis-phenacyl (1R,2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)hexanoyl]amino]cyclopentane-1-carboxylate
SMILESCCCC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@H]1CCC[C@H]1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C31H34N2O5/c1-2-3-15-27(33-29(35)24-18-17-21-10-7-8-13-23(21)19-24)30(36)32-26-16-9-14-25(26)31(37)38-20-28(34)22-11-5-4-6-12-22/h4-8,10-13,17-19,25-27H,2-3,9,14-16,20H2,1H3,(H,32,36)(H,33,35)/t25-,26+,27+/m1/s1
InChIKeyALKRBWWBTUJENI-PVHODMMVSA-N
XLogP4.84
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-phenacyl (1R,2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)hexanoyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of cis-phenacyl (1R,2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)hexanoyl]amino]cyclopentane-1-carboxylate (CID 59453968) is cis-phenacyl (1R,2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)hexanoyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-phenacyl (1R,2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)hexanoyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-phenacyl (1R,2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)hexanoyl]amino]cyclopentane-1-carboxylate is CCCC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@H]1CCC[C@H]1C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of cis-phenacyl (1R,2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)hexanoyl]amino]cyclopentane-1-carboxylate?
The InChIKey is ALKRBWWBTUJENI-PVHODMMVSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-2-3-15-27(33-29(35)24-18-17-21-10-7-8-13-23(21)19-24)30(36)32-26-16-9-14-25(26)31(37)38-20-28(34)22-11-5-4-6-12-22/h4-8,10-13,17-19,25-27H,2-3,9,14-16,20H2,1H3,(H,32,36)(H,33,35)/t25-,26+,27+/m1/s1.
What are the key properties of cis-phenacyl (1R,2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)hexanoyl]amino]cyclopentane-1-carboxylate?
cis-phenacyl (1R,2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)hexanoyl]amino]cyclopentane-1-carboxylate has a molecular weight of 514.62 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-phenacyl (1R,2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)hexanoyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 59453968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).