(2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid

C65H64N4O15 — CID 158154631

IUPAC(2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid
SMILESCC(=O)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)CC(=O)CNC(=O)c1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)NCC(=O)C[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)C[C@@H](CC(=O)O)C(=O)O)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C65H64N4O15/c1-40(60(77)68-55(33-47-10-6-4-7-11-47)57(73)35-51(64(81)82)32-42(3)70)30-53(71)38-66-62(79)49-26-22-45(23-27-49)20-18-43-14-16-44(17-15-43)19-21-46-24-28-50(29-25-46)63(80)67-39-54(72)31-41(2)61(78)69-56(34-48-12-8-5-9-13-48)58(74)36-52(65(83)84)37-59(75)76/h4-17,22-29,40-41,51-52,55-56H,30-39H2,1-3H3,(H,66,79)(H,67,80)(H,68,77)(H,69,78)(H,75,76)(H,81,82)(H,83,84)/t40-,41-,51-,52+,55+,56+/m1/s1
InChIKeyNCABQXRKOYCDAB-HSQDLBJSSA-N
MW1141.24 g/mol
LogP5.37
Rot. Bonds30

About (2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid

(2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid (PubChem CID 158154631) has the molecular formula C65H64N4O15 and a molecular weight of 1141.24 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid
PubChem CID158154631
Molecular FormulaC65H64N4O15
Molecular Weight1141.24 g/mol
Exact Mass1140.44
IUPAC Name(2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid
SMILESCC(=O)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)CC(=O)CNC(=O)c1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)NCC(=O)C[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)C[C@@H](CC(=O)O)C(=O)O)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C65H64N4O15/c1-40(60(77)68-55(33-47-10-6-4-7-11-47)57(73)35-51(64(81)82)32-42(3)70)30-53(71)38-66-62(79)49-26-22-45(23-27-49)20-18-43-14-16-44(17-15-43)19-21-46-24-28-50(29-25-46)63(80)67-39-54(72)31-41(2)61(78)69-56(34-48-12-8-5-9-13-48)58(74)36-52(65(83)84)37-59(75)76/h4-17,22-29,40-41,51-52,55-56H,30-39H2,1-3H3,(H,66,79)(H,67,80)(H,68,77)(H,69,78)(H,75,76)(H,81,82)(H,83,84)/t40-,41-,51-,52+,55+,56+/m1/s1
InChIKeyNCABQXRKOYCDAB-HSQDLBJSSA-N
XLogP5.37
TPSA313.65 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001141.24
LogP ≤ 55.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[5-[4-[[(2S,5R)-5-benzyl-6-[[(1S)-1,2-dicarboxyethyl]amino]-3,6-dioxohexan-2-yl]amino]-4-oxobutanoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid;(2S)-2-[[(2R,5S)-6-carboxy-5-[[5-[[5-[5-[5-[5-[5-[[5-[[(2S,5R)-1-carboxy-6-[[(1S)-1,2-dicarboxyethyl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-4-oxopentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]butanedioic acid;(2S)-2-[(3S)-3-[[(2R)-5-[[5-[5-[5-[[(4R)-5-[[(2S,5S)-5,6-dicarboxy-3-oxo-1-phenylhexan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid
CID 159887778
(2R)-2-methyl-N-[(2S)-6-methyl-3-oxo-1-phenylheptan-2-yl]-4-oxopentanamide
CID 165100579
(2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid
CID 157349668
2-[[(2S)-2-[[(2S)-2-[[2-[[4-[(E)-2-[4-[(E)-2-[4-[[2-[[(2S)-1-[[(2S)-1-(1,2-dicarboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]ethenyl]phenyl]ethenyl]benzoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 132508257
7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid
CID 158099531
(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2R,4S,5S)-5-[[(2S,5S)-5-[[(2R)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-(carboxymethyl)-7-methyl-4-oxooctanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid
CID 159922996
N-[2-oxo-2-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]ethyl]-4-phenylbenzamide;propane
CID 144699304
(2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid
CID 158547541
3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid
CID 119220838
2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 6914726
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide
CID 68723730

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid?
The IUPAC name of (2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid (CID 158154631) is (2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid.
What is the SMILES notation for (2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid?
The canonical SMILES for (2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid is CC(=O)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)CC(=O)CNC(=O)c1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)NCC(=O)C[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)C[C@@H](CC(=O)O)C(=O)O)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid?
The InChIKey is NCABQXRKOYCDAB-HSQDLBJSSA-N. The full InChI is InChI=1S/C65H64N4O15/c1-40(60(77)68-55(33-47-10-6-4-7-11-47)57(73)35-51(64(81)82)32-42(3)70)30-53(71)38-66-62(79)49-26-22-45(23-27-49)20-18-43-14-16-44(17-15-43)19-21-46-24-28-50(29-25-46)63(80)67-39-54(72)31-41(2)61(78)69-56(34-48-12-8-5-9-13-48)58(74)36-52(65(83)84)37-59(75)76/h4-17,22-29,40-41,51-52,55-56H,30-39H2,1-3H3,(H,66,79)(H,67,80)(H,68,77)(H,69,78)(H,75,76)(H,81,82)(H,83,84)/t40-,41-,51-,52+,55+,56+/m1/s1.
What are the key properties of (2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid?
(2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid has a molecular weight of 1141.24 g/mol, XLogP of 5.37, 30 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid is sourced from PubChem (CID 158154631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).