(4S)-7-[4-(1-aminoethenyl)phenyl]-4-[[(2R)-2-[(4-aminophenyl)methylsulfonylmethyl]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxoheptanoic acid

C33H39N3O7S — CID 162092536

IUPAC(4S)-7-[4-(1-aminoethenyl)phenyl]-4-[[(2R)-2-[(4-aminophenyl)methylsulfonylmethyl]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxoheptanoic acid
SMILESC=C(N)c1ccc(CCC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCc2ccc(O)cc2)CS(=O)(=O)Cc2ccc(N)cc2)cc1
InChIInChI=1S/C33H39N3O7S/c1-22(34)26-10-2-23(3-11-26)9-18-31(38)30(17-19-32(39)40)36-33(41)27(12-4-24-7-15-29(37)16-8-24)21-44(42,43)20-25-5-13-28(35)14-6-25/h2-3,5-8,10-11,13-16,27,30,37H,1,4,9,12,17-21,34-35H2,(H,36,41)(H,39,40)/t27-,30-/m0/s1
InChIKeyGCPRNZYVRQNPAC-FIBWVYCGSA-N
MW621.76 g/mol
LogP3.62
Rot. Bonds17

About (4S)-7-[4-(1-aminoethenyl)phenyl]-4-[[(2R)-2-[(4-aminophenyl)methylsulfonylmethyl]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxoheptanoic acid

(4S)-7-[4-(1-aminoethenyl)phenyl]-4-[[(2R)-2-[(4-aminophenyl)methylsulfonylmethyl]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxoheptanoic acid (PubChem CID 162092536) has the molecular formula C33H39N3O7S and a molecular weight of 621.76 g/mol. Its IUPAC name is (4S)-7-[4-(1-aminoethenyl)phenyl]-4-[[(2R)-2-[(4-aminophenyl)methylsulfonylmethyl]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxoheptanoic acid.

Molecular Properties

Compound Name(4S)-7-[4-(1-aminoethenyl)phenyl]-4-[[(2R)-2-[(4-aminophenyl)methylsulfonylmethyl]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxoheptanoic acid
PubChem CID162092536
Molecular FormulaC33H39N3O7S
Molecular Weight621.76 g/mol
Exact Mass621.25
IUPAC Name(4S)-7-[4-(1-aminoethenyl)phenyl]-4-[[(2R)-2-[(4-aminophenyl)methylsulfonylmethyl]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxoheptanoic acid
SMILESC=C(N)c1ccc(CCC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCc2ccc(O)cc2)CS(=O)(=O)Cc2ccc(N)cc2)cc1
InChIInChI=1S/C33H39N3O7S/c1-22(34)26-10-2-23(3-11-26)9-18-31(38)30(17-19-32(39)40)36-33(41)27(12-4-24-7-15-29(37)16-8-24)21-44(42,43)20-25-5-13-28(35)14-6-25/h2-3,5-8,10-11,13-16,27,30,37H,1,4,9,12,17-21,34-35H2,(H,36,41)(H,39,40)/t27-,30-/m0/s1
InChIKeyGCPRNZYVRQNPAC-FIBWVYCGSA-N
XLogP3.62
TPSA189.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.76
LogP ≤ 53.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-aminophenyl)-2-oxobutyl]-2-(benzylsulfonylmethyl)-4-pyridin-4-ylbutanamide
CID 157410038
4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18218358
4-(2-aminopropanoylamino)-5-[[4-carboxy-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18234688
(2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide
CID 158669430
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18231946
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18234932
5-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 19952137
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid
CID 70086229
(4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid
CID 162172413
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18231944

Frequently Asked Questions

What is the IUPAC name of (4S)-7-[4-(1-aminoethenyl)phenyl]-4-[[(2R)-2-[(4-aminophenyl)methylsulfonylmethyl]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxoheptanoic acid?
The IUPAC name of (4S)-7-[4-(1-aminoethenyl)phenyl]-4-[[(2R)-2-[(4-aminophenyl)methylsulfonylmethyl]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxoheptanoic acid (CID 162092536) is (4S)-7-[4-(1-aminoethenyl)phenyl]-4-[[(2R)-2-[(4-aminophenyl)methylsulfonylmethyl]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxoheptanoic acid.
What is the SMILES notation for (4S)-7-[4-(1-aminoethenyl)phenyl]-4-[[(2R)-2-[(4-aminophenyl)methylsulfonylmethyl]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxoheptanoic acid?
The canonical SMILES for (4S)-7-[4-(1-aminoethenyl)phenyl]-4-[[(2R)-2-[(4-aminophenyl)methylsulfonylmethyl]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxoheptanoic acid is C=C(N)c1ccc(CCC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCc2ccc(O)cc2)CS(=O)(=O)Cc2ccc(N)cc2)cc1.
What is the InChIKey of (4S)-7-[4-(1-aminoethenyl)phenyl]-4-[[(2R)-2-[(4-aminophenyl)methylsulfonylmethyl]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxoheptanoic acid?
The InChIKey is GCPRNZYVRQNPAC-FIBWVYCGSA-N. The full InChI is InChI=1S/C33H39N3O7S/c1-22(34)26-10-2-23(3-11-26)9-18-31(38)30(17-19-32(39)40)36-33(41)27(12-4-24-7-15-29(37)16-8-24)21-44(42,43)20-25-5-13-28(35)14-6-25/h2-3,5-8,10-11,13-16,27,30,37H,1,4,9,12,17-21,34-35H2,(H,36,41)(H,39,40)/t27-,30-/m0/s1.
What are the key properties of (4S)-7-[4-(1-aminoethenyl)phenyl]-4-[[(2R)-2-[(4-aminophenyl)methylsulfonylmethyl]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxoheptanoic acid?
(4S)-7-[4-(1-aminoethenyl)phenyl]-4-[[(2R)-2-[(4-aminophenyl)methylsulfonylmethyl]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxoheptanoic acid has a molecular weight of 621.76 g/mol, XLogP of 3.62, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-[4-(1-aminoethenyl)phenyl]-4-[[(2R)-2-[(4-aminophenyl)methylsulfonylmethyl]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxoheptanoic acid is sourced from PubChem (CID 162092536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).