(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

C54H54N8O16S4 — CID 89017302

IUPAC(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
SMILESCC(NC(=O)CNC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)NCC(=O)N[C@@H](C)C(=O)NC(Cc5ccccc5)C(=O)N[C@@H](CC(=O)O)C(=O)O)s4)s3)s2)s1)C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C54H54N8O16S4/c1-27(47(69)59-31(21-29-9-5-3-6-10-29)49(71)61-33(53(75)76)23-45(65)66)57-43(63)25-55-51(73)41-19-17-39(81-41)37-15-13-35(79-37)36-14-16-38(80-36)40-18-20-42(82-40)52(74)56-26-44(64)58-28(2)48(70)60-32(22-30-11-7-4-8-12-30)50(72)62-34(54(77)78)24-46(67)68/h3-20,27-28,31-34H,21-26H2,1-2H3,(H,55,73)(H,56,74)(H,57,63)(H,58,64)(H,59,69)(H,60,70)(H,61,71)(H,62,72)(H,65,66)(H,67,68)(H,75,76)(H,77,78)/t27-,28?,31?,32?,33-,34-/m0/s1
InChIKeyFPSPCHVAXPJFGL-VJUFCPAVSA-N
MW1199.33 g/mol
LogP2.95
Rot. Bonds29

About (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

(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 (PubChem CID 89017302) has the molecular formula C54H54N8O16S4 and a molecular weight of 1199.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89017302
Molecular FormulaC54H54N8O16S4
Molecular Weight1199.33 g/mol
Exact Mass1198.25
IUPAC Name(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
SMILESCC(NC(=O)CNC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)NCC(=O)N[C@@H](C)C(=O)NC(Cc5ccccc5)C(=O)N[C@@H](CC(=O)O)C(=O)O)s4)s3)s2)s1)C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C54H54N8O16S4/c1-27(47(69)59-31(21-29-9-5-3-6-10-29)49(71)61-33(53(75)76)23-45(65)66)57-43(63)25-55-51(73)41-19-17-39(81-41)37-15-13-35(79-37)36-14-16-38(80-36)40-18-20-42(82-40)52(74)56-26-44(64)58-28(2)48(70)60-32(22-30-11-7-4-8-12-30)50(72)62-34(54(77)78)24-46(67)68/h3-20,27-28,31-34H,21-26H2,1-2H3,(H,55,73)(H,56,74)(H,57,63)(H,58,64)(H,59,69)(H,60,70)(H,61,71)(H,62,72)(H,65,66)(H,67,68)(H,75,76)(H,77,78)/t27-,28?,31?,32?,33-,34-/m0/s1
InChIKeyFPSPCHVAXPJFGL-VJUFCPAVSA-N
XLogP2.95
TPSA382.00 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.33
LogP ≤ 52.95
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze (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 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

(2S)-2-[[3-phenyl-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 67476911
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
(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
3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249311
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
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
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18747965
3-amino-4-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251830
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]butanedioic acid
CID 15086435
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(NC(=O)CNC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)NCC(=O)N[C@@H](C)C(=O)NC(Cc5ccccc5)C(=O)N[C@@H](CC(=O)O)C(=O)O)s4)s3)s2)s1)C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is FPSPCHVAXPJFGL-VJUFCPAVSA-N. The full InChI is InChI=1S/C54H54N8O16S4/c1-27(47(69)59-31(21-29-9-5-3-6-10-29)49(71)61-33(53(75)76)23-45(65)66)57-43(63)25-55-51(73)41-19-17-39(81-41)37-15-13-35(79-37)36-14-16-38(80-36)40-18-20-42(82-40)52(74)56-26-44(64)58-28(2)48(70)60-32(22-30-11-7-4-8-12-30)50(72)62-34(54(77)78)24-46(67)68/h3-20,27-28,31-34H,21-26H2,1-2H3,(H,55,73)(H,56,74)(H,57,63)(H,58,64)(H,59,69)(H,60,70)(H,61,71)(H,62,72)(H,65,66)(H,67,68)(H,75,76)(H,77,78)/t27-,28?,31?,32?,33-,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1199.33 g/mol, XLogP of 2.95, 29 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89017302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).