(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C42H55FN6O10 — CID 166633095

IUPAC(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/c1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C42H55FN6O10/c1-25(2)21-31(39(55)49-34(42(58)59)23-28-11-7-4-8-12-28)46-41(57)33(24-37(52)53)48-40(56)32(22-27-9-5-3-6-10-27)47-38(54)30(18-19-35(44)50)45-36(51)20-15-26-13-16-29(43)17-14-26/h4,7-8,11-17,20,25,27,30-34H,3,5-6,9-10,18-19,21-24H2,1-2H3,(H2,44,50)(H,45,51)(H,46,57)(H,47,54)(H,48,56)(H,49,55)(H,52,53)(H,58,59)/b20-15+/t30-,31-,32-,33-,34-/m0/s1
InChIKeyYDINPBQOUCOPBR-YFJTUAOOSA-N
MW822.93 g/mol
LogP2.35
Rot. Bonds23

About (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 166633095) has the molecular formula C42H55FN6O10 and a molecular weight of 822.93 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID166633095
Molecular FormulaC42H55FN6O10
Molecular Weight822.93 g/mol
Exact Mass822.40
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/c1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C42H55FN6O10/c1-25(2)21-31(39(55)49-34(42(58)59)23-28-11-7-4-8-12-28)46-41(57)33(24-37(52)53)48-40(56)32(22-27-9-5-3-6-10-27)47-38(54)30(18-19-35(44)50)45-36(51)20-15-26-13-16-29(43)17-14-26/h4,7-8,11-17,20,25,27,30-34H,3,5-6,9-10,18-19,21-24H2,1-2H3,(H2,44,50)(H,45,51)(H,46,57)(H,47,54)(H,48,56)(H,49,55)(H,52,53)(H,58,59)/b20-15+/t30-,31-,32-,33-,34-/m0/s1
InChIKeyYDINPBQOUCOPBR-YFJTUAOOSA-N
XLogP2.35
TPSA263.19 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.93
LogP ≤ 52.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 166633095) is (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/c1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is YDINPBQOUCOPBR-YFJTUAOOSA-N. The full InChI is InChI=1S/C42H55FN6O10/c1-25(2)21-31(39(55)49-34(42(58)59)23-28-11-7-4-8-12-28)46-41(57)33(24-37(52)53)48-40(56)32(22-27-9-5-3-6-10-27)47-38(54)30(18-19-35(44)50)45-36(51)20-15-26-13-16-29(43)17-14-26/h4,7-8,11-17,20,25,27,30-34H,3,5-6,9-10,18-19,21-24H2,1-2H3,(H2,44,50)(H,45,51)(H,46,57)(H,47,54)(H,48,56)(H,49,55)(H,52,53)(H,58,59)/b20-15+/t30-,31-,32-,33-,34-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 822.93 g/mol, XLogP of 2.35, 23 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 166633095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).