4-[[4-[[4-[[4-amino-2-[(4-formamidobenzoyl)amino]-3-hydroxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid;4-(2-aminopropyl)phenol

C48H53N7O14 — CID 169236604

IUPAC4-[[4-[[4-[[4-amino-2-[(4-formamidobenzoyl)amino]-3-hydroxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid;4-(2-aminopropyl)phenol
SMILESCC(C)Oc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(NC(=O)c4ccc(NC=O)cc4)C(O)C(N)=O)cc3)c(OC(C)C)c2O)ccc(C(=O)O)c1O.CC(N)Cc1ccc(O)cc1
InChIInChI=1S/C39H40N6O13.C9H13NO/c1-18(2)57-32-26(15-13-24(29(32)47)37(53)44-27-16-14-25(39(55)56)30(48)33(27)58-19(3)4)43-35(51)20-7-11-23(12-8-20)42-38(54)28(31(49)34(40)50)45-36(52)21-5-9-22(10-6-21)41-17-46;1-7(10)6-8-2-4-9(11)5-3-8/h5-19,28,31,47-49H,1-4H3,(H2,40,50)(H,41,46)(H,42,54)(H,43,51)(H,44,53)(H,45,52)(H,55,56);2-5,7,11H,6,10H2,1H3
InChIKeyGPFARRCTZRDKDF-UHFFFAOYSA-N
MW951.99 g/mol
LogP4.31
Rot. Bonds19

About 4-[[4-[[4-[[4-amino-2-[(4-formamidobenzoyl)amino]-3-hydroxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid;4-(2-aminopropyl)phenol

4-[[4-[[4-[[4-amino-2-[(4-formamidobenzoyl)amino]-3-hydroxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid;4-(2-aminopropyl)phenol (PubChem CID 169236604) has the molecular formula C48H53N7O14 and a molecular weight of 951.99 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-amino-2-[(4-formamidobenzoyl)amino]-3-hydroxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid;4-(2-aminopropyl)phenol.

Molecular Properties

Compound Name4-[[4-[[4-[[4-amino-2-[(4-formamidobenzoyl)amino]-3-hydroxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid;4-(2-aminopropyl)phenol
PubChem CID169236604
Molecular FormulaC48H53N7O14
Molecular Weight951.99 g/mol
Exact Mass951.37
IUPAC Name4-[[4-[[4-[[4-amino-2-[(4-formamidobenzoyl)amino]-3-hydroxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid;4-(2-aminopropyl)phenol
SMILESCC(C)Oc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(NC(=O)c4ccc(NC=O)cc4)C(O)C(N)=O)cc3)c(OC(C)C)c2O)ccc(C(=O)O)c1O.CC(N)Cc1ccc(O)cc1
InChIInChI=1S/C39H40N6O13.C9H13NO/c1-18(2)57-32-26(15-13-24(29(32)47)37(53)44-27-16-14-25(39(55)56)30(48)33(27)58-19(3)4)43-35(51)20-7-11-23(12-8-20)42-38(54)28(31(49)34(40)50)45-36(52)21-5-9-22(10-6-21)41-17-46;1-7(10)6-8-2-4-9(11)5-3-8/h5-19,28,31,47-49H,1-4H3,(H2,40,50)(H,41,46)(H,42,54)(H,43,51)(H,44,53)(H,45,52)(H,55,56);2-5,7,11H,6,10H2,1H3
InChIKeyGPFARRCTZRDKDF-UHFFFAOYSA-N
XLogP4.31
TPSA351.29 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.99
LogP ≤ 54.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[[4-[[4-[[4-amino-2-[(4-formamidobenzoyl)amino]-3-hydroxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid;4-(2-aminopropyl)phenol with MolForge

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Related Compounds

4-[[4-[[4-[[4-amino-4-oxo-2-[[4-(2-phenoxypropanoylamino)benzoyl]amino]butanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 146663112
4-[[4-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide
CID 163123808
4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-methoxybenzoic acid
CID 90646502
4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 146663107
4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 146663113
4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
CID 137429954
2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide
CID 146663125
(2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide
CID 146663072
N-[4-[[4-[(4-acetyl-2-butan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide
CID 161294357
4-[[4-[[4-[[4-amino-2-methyl-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]pent-4-enoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoic acid
CID 163744518
4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 175004756
4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid
CID 154931792

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[4-amino-2-[(4-formamidobenzoyl)amino]-3-hydroxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid;4-(2-aminopropyl)phenol?
The IUPAC name of 4-[[4-[[4-[[4-amino-2-[(4-formamidobenzoyl)amino]-3-hydroxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid;4-(2-aminopropyl)phenol (CID 169236604) is 4-[[4-[[4-[[4-amino-2-[(4-formamidobenzoyl)amino]-3-hydroxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid;4-(2-aminopropyl)phenol.
What is the SMILES notation for 4-[[4-[[4-[[4-amino-2-[(4-formamidobenzoyl)amino]-3-hydroxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid;4-(2-aminopropyl)phenol?
The canonical SMILES for 4-[[4-[[4-[[4-amino-2-[(4-formamidobenzoyl)amino]-3-hydroxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid;4-(2-aminopropyl)phenol is CC(C)Oc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(NC(=O)c4ccc(NC=O)cc4)C(O)C(N)=O)cc3)c(OC(C)C)c2O)ccc(C(=O)O)c1O.CC(N)Cc1ccc(O)cc1.
What is the InChIKey of 4-[[4-[[4-[[4-amino-2-[(4-formamidobenzoyl)amino]-3-hydroxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid;4-(2-aminopropyl)phenol?
The InChIKey is GPFARRCTZRDKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N6O13.C9H13NO/c1-18(2)57-32-26(15-13-24(29(32)47)37(53)44-27-16-14-25(39(55)56)30(48)33(27)58-19(3)4)43-35(51)20-7-11-23(12-8-20)42-38(54)28(31(49)34(40)50)45-36(52)21-5-9-22(10-6-21)41-17-46;1-7(10)6-8-2-4-9(11)5-3-8/h5-19,28,31,47-49H,1-4H3,(H2,40,50)(H,41,46)(H,42,54)(H,43,51)(H,44,53)(H,45,52)(H,55,56);2-5,7,11H,6,10H2,1H3.
What are the key properties of 4-[[4-[[4-[[4-amino-2-[(4-formamidobenzoyl)amino]-3-hydroxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid;4-(2-aminopropyl)phenol?
4-[[4-[[4-[[4-amino-2-[(4-formamidobenzoyl)amino]-3-hydroxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid;4-(2-aminopropyl)phenol has a molecular weight of 951.99 g/mol, XLogP of 4.31, 19 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[[4-amino-2-[(4-formamidobenzoyl)amino]-3-hydroxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid;4-(2-aminopropyl)phenol is sourced from PubChem (CID 169236604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).