[3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate

C26H38ClN3O4 — CID 142684826

IUPAC[3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate
SMILESCC(=O)OCC(C)(C)C(=O)N(C1CCCCC1)[C@H]1CCN(C(=O)C(N)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H38ClN3O4/c1-18(31)34-17-26(2,3)25(33)30(21-7-5-4-6-8-21)22-13-14-29(16-22)24(32)23(28)15-19-9-11-20(27)12-10-19/h9-12,21-23H,4-8,13-17,28H2,1-3H3/t22-,23?/m0/s1
InChIKeyHXVQLHFNOHVFCF-NQCNTLBGSA-N
MW492.06 g/mol
LogP3.56
Rot. Bonds8

About [3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate

[3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate (PubChem CID 142684826) has the molecular formula C26H38ClN3O4 and a molecular weight of 492.06 g/mol. Its IUPAC name is [3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate
PubChem CID142684826
Molecular FormulaC26H38ClN3O4
Molecular Weight492.06 g/mol
Exact Mass491.26
IUPAC Name[3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate
SMILESCC(=O)OCC(C)(C)C(=O)N(C1CCCCC1)[C@H]1CCN(C(=O)C(N)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H38ClN3O4/c1-18(31)34-17-26(2,3)25(33)30(21-7-5-4-6-8-21)22-13-14-29(16-22)24(32)23(28)15-19-9-11-20(27)12-10-19/h9-12,21-23H,4-8,13-17,28H2,1-3H3/t22-,23?/m0/s1
InChIKeyHXVQLHFNOHVFCF-NQCNTLBGSA-N
XLogP3.56
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.06
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate?
The IUPAC name of [3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate (CID 142684826) is [3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate.
What is the SMILES notation for [3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate?
The canonical SMILES for [3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate is CC(=O)OCC(C)(C)C(=O)N(C1CCCCC1)[C@H]1CCN(C(=O)C(N)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of [3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate?
The InChIKey is HXVQLHFNOHVFCF-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H38ClN3O4/c1-18(31)34-17-26(2,3)25(33)30(21-7-5-4-6-8-21)22-13-14-29(16-22)24(32)23(28)15-19-9-11-20(27)12-10-19/h9-12,21-23H,4-8,13-17,28H2,1-3H3/t22-,23?/m0/s1.
What are the key properties of [3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate?
[3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate has a molecular weight of 492.06 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate is sourced from PubChem (CID 142684826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).