(3S)-3-[[2-[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid

C29H26ClN5O8S — CID 59976311

IUPAC(3S)-3-[[2-[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)N[C@H](C=O)CC(=O)O)C2=O)cc1Cl
InChIInChI=1S/C29H26ClN5O8S/c1-17(37)31-23-12-11-20(14-22(23)30)44(42,43)34-28-29(41)35(15-25(38)32-19(16-36)13-26(39)40)24-10-6-5-9-21(24)27(33-28)18-7-3-2-4-8-18/h2-12,14,16,19,28,34H,13,15H2,1H3,(H,31,37)(H,32,38)(H,39,40)/t19-,28?/m0/s1
InChIKeyFWZUQBODVHKIQQ-ZAFBDEJNSA-N
MW640.07 g/mol
LogP1.95
Rot. Bonds11

About (3S)-3-[[2-[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59976311) has the molecular formula C29H26ClN5O8S and a molecular weight of 640.07 g/mol. Its IUPAC name is (3S)-3-[[2-[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
PubChem CID59976311
Molecular FormulaC29H26ClN5O8S
Molecular Weight640.07 g/mol
Exact Mass639.12
IUPAC Name(3S)-3-[[2-[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)N[C@H](C=O)CC(=O)O)C2=O)cc1Cl
InChIInChI=1S/C29H26ClN5O8S/c1-17(37)31-23-12-11-20(14-22(23)30)44(42,43)34-28-29(41)35(15-25(38)32-19(16-36)13-26(39)40)24-10-6-5-9-21(24)27(33-28)18-7-3-2-4-8-18/h2-12,14,16,19,28,34H,13,15H2,1H3,(H,31,37)(H,32,38)(H,39,40)/t19-,28?/m0/s1
InChIKeyFWZUQBODVHKIQQ-ZAFBDEJNSA-N
XLogP1.95
TPSA191.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.07
LogP ≤ 51.95
H-Bond Donors ≤ 54
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-[[2-[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid (CID 59976311) is (3S)-3-[[2-[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid is CC(=O)Nc1ccc(S(=O)(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)N[C@H](C=O)CC(=O)O)C2=O)cc1Cl.
What is the InChIKey of (3S)-3-[[2-[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is FWZUQBODVHKIQQ-ZAFBDEJNSA-N. The full InChI is InChI=1S/C29H26ClN5O8S/c1-17(37)31-23-12-11-20(14-22(23)30)44(42,43)34-28-29(41)35(15-25(38)32-19(16-36)13-26(39)40)24-10-6-5-9-21(24)27(33-28)18-7-3-2-4-8-18/h2-12,14,16,19,28,34H,13,15H2,1H3,(H,31,37)(H,32,38)(H,39,40)/t19-,28?/m0/s1.
What are the key properties of (3S)-3-[[2-[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 640.07 g/mol, XLogP of 1.95, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59976311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).