(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-[methyl(2-phenylethyl)amino]-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid

C53H67N7O14S — CID 503480

IUPAC(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-[methyl(2-phenylethyl)amino]-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)C(=O)N(C)CCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H67N7O14S/c1-32(61)54-40(30-44(66)67)51(72)55-38(24-26-43(64)65)49(70)59-46(45(35-19-11-5-12-20-35)36-21-13-6-14-22-36)52(73)56-37(23-25-42(62)63)48(69)57-39(29-34-17-9-4-10-18-34)50(71)58-41(31-75)47(68)53(74)60(2)28-27-33-15-7-3-8-16-33/h3,5-8,11-16,19-22,34,37-41,45-46,75H,4,9-10,17-18,23-31H2,1-2H3,(H,54,61)(H,55,72)(H,56,73)(H,57,69)(H,58,71)(H,59,70)(H,62,63)(H,64,65)(H,66,67)/t37-,38-,39-,40-,41-,46-/m0/s1
InChIKeyNOEURJRAPIPLKG-HWEVAMLISA-N
MW1058.22 g/mol
LogP2.12
Rot. Bonds30

About (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-[methyl(2-phenylethyl)amino]-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-[methyl(2-phenylethyl)amino]-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 503480) has the molecular formula C53H67N7O14S and a molecular weight of 1058.22 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-[methyl(2-phenylethyl)amino]-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-[methyl(2-phenylethyl)amino]-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID503480
Molecular FormulaC53H67N7O14S
Molecular Weight1058.22 g/mol
Exact Mass1057.45
IUPAC Name(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-[methyl(2-phenylethyl)amino]-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)C(=O)N(C)CCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H67N7O14S/c1-32(61)54-40(30-44(66)67)51(72)55-38(24-26-43(64)65)49(70)59-46(45(35-19-11-5-12-20-35)36-21-13-6-14-22-36)52(73)56-37(23-25-42(62)63)48(69)57-39(29-34-17-9-4-10-18-34)50(71)58-41(31-75)47(68)53(74)60(2)28-27-33-15-7-3-8-16-33/h3,5-8,11-16,19-22,34,37-41,45-46,75H,4,9-10,17-18,23-31H2,1-2H3,(H,54,61)(H,55,72)(H,56,73)(H,57,69)(H,58,71)(H,59,70)(H,62,63)(H,64,65)(H,66,67)/t37-,38-,39-,40-,41-,46-/m0/s1
InChIKeyNOEURJRAPIPLKG-HWEVAMLISA-N
XLogP2.12
TPSA323.88 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.22
LogP ≤ 52.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-[methyl(2-phenylethyl)amino]-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-4-(benzylamino)-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 503475
(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 5271048
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-1-[2-(4-methylphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 507561
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 5271055
4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[1-[(1-carboxy-4,4-difluorobutan-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 20766321
4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[(4,4-difluoro-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 20766323
4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(benzylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 20766318
4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[1-[(1-carboxy-3,3,3-trifluoropropyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 20766319
(4S)-4-[(2-acetamido-4-oxopentanoyl)amino]-5-[[1-[[(2S)-4-carboxy-1-[[1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 504081
4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[[4,4-difluoro-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 20766326
(4S)-4-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 512522
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 21158403

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-[methyl(2-phenylethyl)amino]-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-[methyl(2-phenylethyl)amino]-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 503480) is (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-[methyl(2-phenylethyl)amino]-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-[methyl(2-phenylethyl)amino]-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-[methyl(2-phenylethyl)amino]-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)C(=O)N(C)CCc1ccccc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-[methyl(2-phenylethyl)amino]-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is NOEURJRAPIPLKG-HWEVAMLISA-N. The full InChI is InChI=1S/C53H67N7O14S/c1-32(61)54-40(30-44(66)67)51(72)55-38(24-26-43(64)65)49(70)59-46(45(35-19-11-5-12-20-35)36-21-13-6-14-22-36)52(73)56-37(23-25-42(62)63)48(69)57-39(29-34-17-9-4-10-18-34)50(71)58-41(31-75)47(68)53(74)60(2)28-27-33-15-7-3-8-16-33/h3,5-8,11-16,19-22,34,37-41,45-46,75H,4,9-10,17-18,23-31H2,1-2H3,(H,54,61)(H,55,72)(H,56,73)(H,57,69)(H,58,71)(H,59,70)(H,62,63)(H,64,65)(H,66,67)/t37-,38-,39-,40-,41-,46-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-[methyl(2-phenylethyl)amino]-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-[methyl(2-phenylethyl)amino]-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1058.22 g/mol, XLogP of 2.12, 30 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-[methyl(2-phenylethyl)amino]-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 503480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).