(3R,4R,5S)-4-acetamido-5-[[(3-chlorophenyl)methylamino]carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C22H31ClN4O5 — CID 164620835

IUPAC(3R,4R,5S)-4-acetamido-5-[[(3-chlorophenyl)methylamino]carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCc2cccc(Cl)c2)[C@H]1NC(C)=O
InChIInChI=1S/C22H31ClN4O5/c1-4-17(5-2)32-19-11-15(21(29)30)10-18(20(19)25-13(3)28)26-22(31)27-24-12-14-7-6-8-16(23)9-14/h6-9,11,17-20,24H,4-5,10,12H2,1-3H3,(H,25,28)(H,29,30)(H2,26,27,31)/t18-,19+,20+/m0/s1
InChIKeyDDRQALGMWGPBNZ-XUVXKRRUSA-N
MW466.97 g/mol
LogP2.51
Rot. Bonds10

About (3R,4R,5S)-4-acetamido-5-[[(3-chlorophenyl)methylamino]carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-[[(3-chlorophenyl)methylamino]carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 164620835) has the molecular formula C22H31ClN4O5 and a molecular weight of 466.97 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[[(3-chlorophenyl)methylamino]carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[[(3-chlorophenyl)methylamino]carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID164620835
Molecular FormulaC22H31ClN4O5
Molecular Weight466.97 g/mol
Exact Mass466.20
IUPAC Name(3R,4R,5S)-4-acetamido-5-[[(3-chlorophenyl)methylamino]carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCc2cccc(Cl)c2)[C@H]1NC(C)=O
InChIInChI=1S/C22H31ClN4O5/c1-4-17(5-2)32-19-11-15(21(29)30)10-18(20(19)25-13(3)28)26-22(31)27-24-12-14-7-6-8-16(23)9-14/h6-9,11,17-20,24H,4-5,10,12H2,1-3H3,(H,25,28)(H,29,30)(H2,26,27,31)/t18-,19+,20+/m0/s1
InChIKeyDDRQALGMWGPBNZ-XUVXKRRUSA-N
XLogP2.51
TPSA128.79 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 164616658
(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[4-[(1R)-1-phenylethoxy]phenyl]methylamino]cyclohexene-1-carboxylic acid
CID 162655038
ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 146156596
(3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 169445096
(3R,4R,5S)-4-acetamido-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-5-[[5-(3,5-difluorophenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-5-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-5-[[5-(2-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-thiophen-3-ylfuran-2-yl)methylamino]cyclohexene-1-carboxylic acid
CID 167552338
(3R,4R,5S)-4-acetamido-5-[carbamimidoyl(2-ethylbutyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 118716492
N-[(1R,2R,6S)-6-amino-4-(5-benzyl-1,2-oxazol-3-yl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 71617017
N-[(1R,2R,6S)-6-(naphthalen-1-ylmethylamino)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 175804583
(3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid
CID 71616205
3-[3-[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-1,2-oxazol-5-yl]benzoic acid
CID 71617131
N-[(3-chlorophenyl)methyl]-2-ethylbutanamide
CID 17071149
N-[(3-chlorophenyl)methyl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 118729021

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-[[(3-chlorophenyl)methylamino]carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-[[(3-chlorophenyl)methylamino]carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 164620835) is (3R,4R,5S)-4-acetamido-5-[[(3-chlorophenyl)methylamino]carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-[[(3-chlorophenyl)methylamino]carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[[(3-chlorophenyl)methylamino]carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCc2cccc(Cl)c2)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[[(3-chlorophenyl)methylamino]carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is DDRQALGMWGPBNZ-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H31ClN4O5/c1-4-17(5-2)32-19-11-15(21(29)30)10-18(20(19)25-13(3)28)26-22(31)27-24-12-14-7-6-8-16(23)9-14/h6-9,11,17-20,24H,4-5,10,12H2,1-3H3,(H,25,28)(H,29,30)(H2,26,27,31)/t18-,19+,20+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[[(3-chlorophenyl)methylamino]carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-[[(3-chlorophenyl)methylamino]carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 466.97 g/mol, XLogP of 2.51, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-[[(3-chlorophenyl)methylamino]carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 164620835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).