2-[[3-[[3,5-bis[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]methyl]-5-[(1-carboxy-2-methylbutyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid

C47H52N4O14 — CID 70080383

IUPAC2-[[3-[[3,5-bis[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]methyl]-5-[(1-carboxy-2-methylbutyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cc(Cc2cc(C(=O)NC(Cc3ccc(O)cc3)C(=O)O)cc(C(=O)NC(Cc3ccc(O)cc3)C(=O)O)c2)cc(C(=O)NC(C(=O)O)C(C)CC)c1)C(=O)O
InChIInChI=1S/C47H52N4O14/c1-5-24(3)38(46(62)63)50-42(56)32-18-29(19-33(23-32)43(57)51-39(47(64)65)25(4)6-2)15-28-16-30(40(54)48-36(44(58)59)20-26-7-11-34(52)12-8-26)22-31(17-28)41(55)49-37(45(60)61)21-27-9-13-35(53)14-10-27/h7-14,16-19,22-25,36-39,52-53H,5-6,15,20-21H2,1-4H3,(H,48,54)(H,49,55)(H,50,56)(H,51,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeyYCIJUQSIUNHVMO-UHFFFAOYSA-N
MW896.95 g/mol
LogP4.00
Rot. Bonds22

About 2-[[3-[[3,5-bis[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]methyl]-5-[(1-carboxy-2-methylbutyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid

2-[[3-[[3,5-bis[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]methyl]-5-[(1-carboxy-2-methylbutyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid (PubChem CID 70080383) has the molecular formula C47H52N4O14 and a molecular weight of 896.95 g/mol. Its IUPAC name is 2-[[3-[[3,5-bis[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]methyl]-5-[(1-carboxy-2-methylbutyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-[[3,5-bis[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]methyl]-5-[(1-carboxy-2-methylbutyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid
PubChem CID70080383
Molecular FormulaC47H52N4O14
Molecular Weight896.95 g/mol
Exact Mass896.35
IUPAC Name2-[[3-[[3,5-bis[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]methyl]-5-[(1-carboxy-2-methylbutyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cc(Cc2cc(C(=O)NC(Cc3ccc(O)cc3)C(=O)O)cc(C(=O)NC(Cc3ccc(O)cc3)C(=O)O)c2)cc(C(=O)NC(C(=O)O)C(C)CC)c1)C(=O)O
InChIInChI=1S/C47H52N4O14/c1-5-24(3)38(46(62)63)50-42(56)32-18-29(19-33(23-32)43(57)51-39(47(64)65)25(4)6-2)15-28-16-30(40(54)48-36(44(58)59)20-26-7-11-34(52)12-8-26)22-31(17-28)41(55)49-37(45(60)61)21-27-9-13-35(53)14-10-27/h7-14,16-19,22-25,36-39,52-53H,5-6,15,20-21H2,1-4H3,(H,48,54)(H,49,55)(H,50,56)(H,51,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeyYCIJUQSIUNHVMO-UHFFFAOYSA-N
XLogP4.00
TPSA306.06 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.95
LogP ≤ 54.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze 2-[[3-[[3,5-bis[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]methyl]-5-[(1-carboxy-2-methylbutyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107702327
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 61173060
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 18235726
2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
CID 114022455
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3,5-bis[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]methyl]-5-[(1-carboxy-2-methylbutyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[3-[[3,5-bis[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]methyl]-5-[(1-carboxy-2-methylbutyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid (CID 70080383) is 2-[[3-[[3,5-bis[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]methyl]-5-[(1-carboxy-2-methylbutyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[3-[[3,5-bis[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]methyl]-5-[(1-carboxy-2-methylbutyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[3-[[3,5-bis[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]methyl]-5-[(1-carboxy-2-methylbutyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)c1cc(Cc2cc(C(=O)NC(Cc3ccc(O)cc3)C(=O)O)cc(C(=O)NC(Cc3ccc(O)cc3)C(=O)O)c2)cc(C(=O)NC(C(=O)O)C(C)CC)c1)C(=O)O.
What is the InChIKey of 2-[[3-[[3,5-bis[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]methyl]-5-[(1-carboxy-2-methylbutyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid?
The InChIKey is YCIJUQSIUNHVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N4O14/c1-5-24(3)38(46(62)63)50-42(56)32-18-29(19-33(23-32)43(57)51-39(47(64)65)25(4)6-2)15-28-16-30(40(54)48-36(44(58)59)20-26-7-11-34(52)12-8-26)22-31(17-28)41(55)49-37(45(60)61)21-27-9-13-35(53)14-10-27/h7-14,16-19,22-25,36-39,52-53H,5-6,15,20-21H2,1-4H3,(H,48,54)(H,49,55)(H,50,56)(H,51,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65).
What are the key properties of 2-[[3-[[3,5-bis[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]methyl]-5-[(1-carboxy-2-methylbutyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid?
2-[[3-[[3,5-bis[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]methyl]-5-[(1-carboxy-2-methylbutyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid has a molecular weight of 896.95 g/mol, XLogP of 4.00, 22 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[3,5-bis[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]methyl]-5-[(1-carboxy-2-methylbutyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 70080383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).