4-[(2S)-3-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]benzoic acid

C52H62N6O9 — CID 176753234

IUPAC4-[(2S)-3-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]benzoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)Cc1ccc(C(=O)O)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C)C(C)C
InChIInChI=1S/C52H62N6O9/c1-30(2)24-42(49(63)57-43(48(62)54-33(6)31(3)4)26-35-16-20-37(21-17-35)36-12-8-7-9-13-36)56-50(64)44(27-39-29-53-41-15-11-10-14-40(39)41)58-51(65)45(28-46(59)60)55-47(61)32(5)25-34-18-22-38(23-19-34)52(66)67/h7-23,29-33,42-45,53H,24-28H2,1-6H3,(H,54,62)(H,55,61)(H,56,64)(H,57,63)(H,58,65)(H,59,60)(H,66,67)/t32-,33+,42-,43-,44-,45-/m0/s1
InChIKeyPLQJYPZLCPUACT-WIWNNYFRSA-N
MW915.10 g/mol
LogP5.82
Rot. Bonds23

About 4-[(2S)-3-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]benzoic acid

4-[(2S)-3-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]benzoic acid (PubChem CID 176753234) has the molecular formula C52H62N6O9 and a molecular weight of 915.10 g/mol. Its IUPAC name is 4-[(2S)-3-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-3-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]benzoic acid
PubChem CID176753234
Molecular FormulaC52H62N6O9
Molecular Weight915.10 g/mol
Exact Mass914.46
IUPAC Name4-[(2S)-3-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]benzoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)Cc1ccc(C(=O)O)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C)C(C)C
InChIInChI=1S/C52H62N6O9/c1-30(2)24-42(49(63)57-43(48(62)54-33(6)31(3)4)26-35-16-20-37(21-17-35)36-12-8-7-9-13-36)56-50(64)44(27-39-29-53-41-15-11-10-14-40(39)41)58-51(65)45(28-46(59)60)55-47(61)32(5)25-34-18-22-38(23-19-34)52(66)67/h7-23,29-33,42-45,53H,24-28H2,1-6H3,(H,54,62)(H,55,61)(H,56,64)(H,57,63)(H,58,65)(H,59,60)(H,66,67)/t32-,33+,42-,43-,44-,45-/m0/s1
InChIKeyPLQJYPZLCPUACT-WIWNNYFRSA-N
XLogP5.82
TPSA235.89 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.10
LogP ≤ 55.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze 4-[(2S)-3-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]benzoic acid with MolForge

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Related Compounds

3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 18301608
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18234127
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236820
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 19949291
3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18486153
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10123303
(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175905278
(3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 45139066
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699990
3-amino-4-[[1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251767
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18298689
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18301185

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[(2S)-3-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]benzoic acid (CID 176753234) is 4-[(2S)-3-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[(2S)-3-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[(2S)-3-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]benzoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)Cc1ccc(C(=O)O)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C)C(C)C.
What is the InChIKey of 4-[(2S)-3-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]benzoic acid?
The InChIKey is PLQJYPZLCPUACT-WIWNNYFRSA-N. The full InChI is InChI=1S/C52H62N6O9/c1-30(2)24-42(49(63)57-43(48(62)54-33(6)31(3)4)26-35-16-20-37(21-17-35)36-12-8-7-9-13-36)56-50(64)44(27-39-29-53-41-15-11-10-14-40(39)41)58-51(65)45(28-46(59)60)55-47(61)32(5)25-34-18-22-38(23-19-34)52(66)67/h7-23,29-33,42-45,53H,24-28H2,1-6H3,(H,54,62)(H,55,61)(H,56,64)(H,57,63)(H,58,65)(H,59,60)(H,66,67)/t32-,33+,42-,43-,44-,45-/m0/s1.
What are the key properties of 4-[(2S)-3-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]benzoic acid?
4-[(2S)-3-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]benzoic acid has a molecular weight of 915.10 g/mol, XLogP of 5.82, 23 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]benzoic acid is sourced from PubChem (CID 176753234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).