(3S)-3-[acetyl-[(3S)-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid

C25H24Cl2N4O9 — CID 87136859

IUPAC(3S)-3-[acetyl-[(3S)-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid
SMILESCOCC(=O)N1C[C@H](NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N(N(C(C)=O)[C@H](C=O)CC(=O)O)c2ccccc21
InChIInChI=1S/C25H24Cl2N4O9/c1-13(33)30(15(11-32)9-22(35)36)31-20-6-4-3-5-19(20)29(21(34)12-40-2)10-18(25(31)39)28-24(38)14-7-16(26)23(37)17(27)8-14/h3-8,11,15,18,37H,9-10,12H2,1-2H3,(H,28,38)(H,35,36)/t15-,18-/m0/s1
InChIKeyPESLRZYHMXQHQO-YJBOKZPZSA-N
MW595.39 g/mol
LogP1.63
Rot. Bonds9

About (3S)-3-[acetyl-[(3S)-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid

(3S)-3-[acetyl-[(3S)-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid (PubChem CID 87136859) has the molecular formula C25H24Cl2N4O9 and a molecular weight of 595.39 g/mol. Its IUPAC name is (3S)-3-[acetyl-[(3S)-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[acetyl-[(3S)-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid
PubChem CID87136859
Molecular FormulaC25H24Cl2N4O9
Molecular Weight595.39 g/mol
Exact Mass594.09
IUPAC Name(3S)-3-[acetyl-[(3S)-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid
SMILESCOCC(=O)N1C[C@H](NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N(N(C(C)=O)[C@H](C=O)CC(=O)O)c2ccccc21
InChIInChI=1S/C25H24Cl2N4O9/c1-13(33)30(15(11-32)9-22(35)36)31-20-6-4-3-5-19(20)29(21(34)12-40-2)10-18(25(31)39)28-24(38)14-7-16(26)23(37)17(27)8-14/h3-8,11,15,18,37H,9-10,12H2,1-2H3,(H,28,38)(H,35,36)/t15-,18-/m0/s1
InChIKeyPESLRZYHMXQHQO-YJBOKZPZSA-N
XLogP1.63
TPSA173.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.39
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[acetyl-[(3S)-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[acetyl-[(3S)-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid (CID 87136859) is (3S)-3-[acetyl-[(3S)-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[acetyl-[(3S)-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[acetyl-[(3S)-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid is COCC(=O)N1C[C@H](NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N(N(C(C)=O)[C@H](C=O)CC(=O)O)c2ccccc21.
What is the InChIKey of (3S)-3-[acetyl-[(3S)-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid?
The InChIKey is PESLRZYHMXQHQO-YJBOKZPZSA-N. The full InChI is InChI=1S/C25H24Cl2N4O9/c1-13(33)30(15(11-32)9-22(35)36)31-20-6-4-3-5-19(20)29(21(34)12-40-2)10-18(25(31)39)28-24(38)14-7-16(26)23(37)17(27)8-14/h3-8,11,15,18,37H,9-10,12H2,1-2H3,(H,28,38)(H,35,36)/t15-,18-/m0/s1.
What are the key properties of (3S)-3-[acetyl-[(3S)-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid?
(3S)-3-[acetyl-[(3S)-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid has a molecular weight of 595.39 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[acetyl-[(3S)-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87136859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).