(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid

C30H46FN3O7 — CID 15954567

IUPAC(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCc1ccc(F)cc1
InChIInChI=1S/C30H46FN3O7/c1-30(2,3)41-29(40)34-24(18-21-8-5-4-6-9-21)25(35)19-26(36)33-23(15-16-27(37)38)28(39)32-17-7-10-20-11-13-22(31)14-12-20/h11-14,21,23-25,35H,4-10,15-19H2,1-3H3,(H,32,39)(H,33,36)(H,34,40)(H,37,38)/t23-,24-,25-/m0/s1
InChIKeyRNRZAFHNBNQVAQ-SDHOMARFSA-N
MW579.71 g/mol
LogP3.84
Rot. Bonds15

About (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid

(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid (PubChem CID 15954567) has the molecular formula C30H46FN3O7 and a molecular weight of 579.71 g/mol. Its IUPAC name is (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid
PubChem CID15954567
Molecular FormulaC30H46FN3O7
Molecular Weight579.71 g/mol
Exact Mass579.33
IUPAC Name(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCc1ccc(F)cc1
InChIInChI=1S/C30H46FN3O7/c1-30(2,3)41-29(40)34-24(18-21-8-5-4-6-9-21)25(35)19-26(36)33-23(15-16-27(37)38)28(39)32-17-7-10-20-11-13-22(31)14-12-20/h11-14,21,23-25,35H,4-10,15-19H2,1-3H3,(H,32,39)(H,33,36)(H,34,40)(H,37,38)/t23-,24-,25-/m0/s1
InChIKeyRNRZAFHNBNQVAQ-SDHOMARFSA-N
XLogP3.84
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.71
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid
CID 15954573
(4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid
CID 5279072
(4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(furan-2-yl)propylamino]-5-oxopentanoic acid
CID 5279069
methyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate
CID 5279074
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14212887
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methyl-5-oxoheptan-2-yl]carbamate
CID 10641007
tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate
CID 176577409
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 10769925
methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate
CID 70403345
tert-butyl N-[(2S)-1-[[4-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15109746
tert-butyl N-[(2S,3S,5R)-5-benzyl-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15708261

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid (CID 15954567) is (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCc1ccc(F)cc1.
What is the InChIKey of (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid?
The InChIKey is RNRZAFHNBNQVAQ-SDHOMARFSA-N. The full InChI is InChI=1S/C30H46FN3O7/c1-30(2,3)41-29(40)34-24(18-21-8-5-4-6-9-21)25(35)19-26(36)33-23(15-16-27(37)38)28(39)32-17-7-10-20-11-13-22(31)14-12-20/h11-14,21,23-25,35H,4-10,15-19H2,1-3H3,(H,32,39)(H,33,36)(H,34,40)(H,37,38)/t23-,24-,25-/m0/s1.
What are the key properties of (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid?
(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid has a molecular weight of 579.71 g/mol, XLogP of 3.84, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid is sourced from PubChem (CID 15954567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).