(2S)-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propanoic acid

C24H27N5O5S — CID 22862258

IUPAC(2S)-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CN1C(=O)C(N(C)C(=O)C(N)CS)N=C(c2ccccc2)c2ccccc21)C(=O)O
InChIInChI=1S/C24H27N5O5S/c1-14(24(33)34)26-19(30)12-29-18-11-7-6-10-16(18)20(15-8-4-3-5-9-15)27-21(23(29)32)28(2)22(31)17(25)13-35/h3-11,14,17,21,35H,12-13,25H2,1-2H3,(H,26,30)(H,33,34)/t14-,17?,21?/m0/s1
InChIKeyFVKRGRYXHRYHNO-UAXOWTEWSA-N
MW497.58 g/mol
LogP0.50
Rot. Bonds8

About (2S)-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propanoic acid

(2S)-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propanoic acid (PubChem CID 22862258) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is (2S)-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propanoic acid
PubChem CID22862258
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Name(2S)-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CN1C(=O)C(N(C)C(=O)C(N)CS)N=C(c2ccccc2)c2ccccc21)C(=O)O
InChIInChI=1S/C24H27N5O5S/c1-14(24(33)34)26-19(30)12-29-18-11-7-6-10-16(18)20(15-8-4-3-5-9-15)27-21(23(29)32)28(2)22(31)17(25)13-35/h3-11,14,17,21,35H,12-13,25H2,1-2H3,(H,26,30)(H,33,34)/t14-,17?,21?/m0/s1
InChIKeyFVKRGRYXHRYHNO-UAXOWTEWSA-N
XLogP0.50
TPSA145.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propanoic acid (CID 22862258) is (2S)-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propanoic acid is C[C@H](NC(=O)CN1C(=O)C(N(C)C(=O)C(N)CS)N=C(c2ccccc2)c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propanoic acid?
The InChIKey is FVKRGRYXHRYHNO-UAXOWTEWSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-14(24(33)34)26-19(30)12-29-18-11-7-6-10-16(18)20(15-8-4-3-5-9-15)27-21(23(29)32)28(2)22(31)17(25)13-35/h3-11,14,17,21,35H,12-13,25H2,1-2H3,(H,26,30)(H,33,34)/t14-,17?,21?/m0/s1.
What are the key properties of (2S)-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propanoic acid?
(2S)-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propanoic acid has a molecular weight of 497.58 g/mol, XLogP of 0.50, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 22862258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).