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

C60H62N8O16 — CID 132508257

IUPAC2-[[(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
SMILESC[C@H](NC(=O)CNC(=O)c1ccc(/C=C/c2ccc(/C=C/c3ccc(C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)NC(CC(=O)O)C(=O)O)cc3)cc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C60H62N8O16/c1-35(53(75)65-45(29-41-9-5-3-6-10-41)57(79)67-47(59(81)82)31-51(71)72)63-49(69)33-61-55(77)43-25-21-39(22-26-43)19-17-37-13-15-38(16-14-37)18-20-40-23-27-44(28-24-40)56(78)62-34-50(70)64-36(2)54(76)66-46(30-42-11-7-4-8-12-42)58(80)68-48(60(83)84)32-52(73)74/h3-28,35-36,45-48H,29-34H2,1-2H3,(H,61,77)(H,62,78)(H,63,69)(H,64,70)(H,65,75)(H,66,76)(H,67,79)(H,68,80)(H,71,72)(H,73,74)(H,81,82)(H,83,84)/b19-17+,20-18+/t35-,36-,45-,46-,47?,48?/m0/s1
InChIKeyXIWUKFWMIFERHJ-CWBGBUDMSA-N
MW1151.20 g/mol
LogP2.04
Rot. Bonds30

About 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

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 (PubChem CID 132508257) has the molecular formula C60H62N8O16 and a molecular weight of 1151.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID132508257
Molecular FormulaC60H62N8O16
Molecular Weight1151.20 g/mol
Exact Mass1150.43
IUPAC Name2-[[(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
SMILESC[C@H](NC(=O)CNC(=O)c1ccc(/C=C/c2ccc(/C=C/c3ccc(C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)NC(CC(=O)O)C(=O)O)cc3)cc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C60H62N8O16/c1-35(53(75)65-45(29-41-9-5-3-6-10-41)57(79)67-47(59(81)82)31-51(71)72)63-49(69)33-61-55(77)43-25-21-39(22-26-43)19-17-37-13-15-38(16-14-37)18-20-40-23-27-44(28-24-40)56(78)62-34-50(70)64-36(2)54(76)66-46(30-42-11-7-4-8-12-42)58(80)68-48(60(83)84)32-52(73)74/h3-28,35-36,45-48H,29-34H2,1-2H3,(H,61,77)(H,62,78)(H,63,69)(H,64,70)(H,65,75)(H,66,76)(H,67,79)(H,68,80)(H,71,72)(H,73,74)(H,81,82)(H,83,84)/b19-17+,20-18+/t35-,36-,45-,46-,47?,48?/m0/s1
InChIKeyXIWUKFWMIFERHJ-CWBGBUDMSA-N
XLogP2.04
TPSA382.00 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.20
LogP ≤ 52.04
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[3-phenyl-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 67476911
(2S)-2-[[2-[[(2S)-2-[[2-[[5-[5-[5-[5-[[2-[[1-[[1-[[(1S)-1,2-dicarboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 89017302
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid
CID 101067582
3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249311
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 10507954
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18487764
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18224426
(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 54392610
2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 6914726
2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane
CID 171340974

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)CNC(=O)c1ccc(/C=C/c2ccc(/C=C/c3ccc(C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)NC(CC(=O)O)C(=O)O)cc3)cc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is XIWUKFWMIFERHJ-CWBGBUDMSA-N. The full InChI is InChI=1S/C60H62N8O16/c1-35(53(75)65-45(29-41-9-5-3-6-10-41)57(79)67-47(59(81)82)31-51(71)72)63-49(69)33-61-55(77)43-25-21-39(22-26-43)19-17-37-13-15-38(16-14-37)18-20-40-23-27-44(28-24-40)56(78)62-34-50(70)64-36(2)54(76)66-46(30-42-11-7-4-8-12-42)58(80)68-48(60(83)84)32-52(73)74/h3-28,35-36,45-48H,29-34H2,1-2H3,(H,61,77)(H,62,78)(H,63,69)(H,64,70)(H,65,75)(H,66,76)(H,67,79)(H,68,80)(H,71,72)(H,73,74)(H,81,82)(H,83,84)/b19-17+,20-18+/t35-,36-,45-,46-,47?,48?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1151.20 g/mol, XLogP of 2.04, 30 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132508257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).