(2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid

C24H37ClN4O4 — CID 25160194

IUPAC(2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESC[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C24H37ClN4O4/c1-16(18-10-12-19(25)13-11-18)27-22(30)21(15-17-7-3-2-4-8-17)29-24(33)28-20(23(31)32)9-5-6-14-26/h10-13,16-17,20-21H,2-9,14-15,26H2,1H3,(H,27,30)(H,31,32)(H2,28,29,33)/t16-,20-,21+/m0/s1
InChIKeyXPYKQDYZHBTVDV-ORYQWCPZSA-N
MW481.04 g/mol
LogP3.74
Rot. Bonds12

About (2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 25160194) has the molecular formula C24H37ClN4O4 and a molecular weight of 481.04 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
PubChem CID25160194
Molecular FormulaC24H37ClN4O4
Molecular Weight481.04 g/mol
Exact Mass480.25
IUPAC Name(2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESC[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C24H37ClN4O4/c1-16(18-10-12-19(25)13-11-18)27-22(30)21(15-17-7-3-2-4-8-17)29-24(33)28-20(23(31)32)9-5-6-14-26/h10-13,16-17,20-21H,2-9,14-15,26H2,1H3,(H,27,30)(H,31,32)(H2,28,29,33)/t16-,20-,21+/m0/s1
InChIKeyXPYKQDYZHBTVDV-ORYQWCPZSA-N
XLogP3.74
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 53.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid with MolForge

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Related Compounds

S2 (IR5885-acid)
CID 18427334
NTSR-H4 inhibitor, 1
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CID 2013034
3-(4-Chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid
CID 4297390
(S)-2-[3-(4-Chloro-benzyl)-ureido]-3-methyl-pentanoic acid
CID 16682236
(S)-2-(3-((S)-1-Carboxy-5-(2-chlorobenzylamino)pentyl)ureido)pentanedioic Acid
CID 24953090
(S)-2-(3-((S)-1-Carboxy-5-(3-chlorobenzylamino)pentyl)ureido)pentanedioic Acid
CID 24953091
(S)-2-(3-((S)-1-Carboxy-5-(4-chlorobenzylamino)pentyl)ureido)pentanedioic Acid
CID 24953092
Ac-Gln-Cha-Asp-Leu-Phe(4-Cl)-OH
CID 53363507
Namalide
CID 56950254
N-Phenylacetyl-p-chlorophenylalanine, DL-
CID 41410
Schizopeptin 791
CID 10985632

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (CID 25160194) is (2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is C[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is XPYKQDYZHBTVDV-ORYQWCPZSA-N. The full InChI is InChI=1S/C24H37ClN4O4/c1-16(18-10-12-19(25)13-11-18)27-22(30)21(15-17-7-3-2-4-8-17)29-24(33)28-20(23(31)32)9-5-6-14-26/h10-13,16-17,20-21H,2-9,14-15,26H2,1H3,(H,27,30)(H,31,32)(H2,28,29,33)/t16-,20-,21+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 481.04 g/mol, XLogP of 3.74, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 25160194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).