4-[(5S)-5-[(S)-carboxy-(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]butanoic acid

C27H28N4O6 — CID 11156376

IUPAC4-[(5S)-5-[(S)-carboxy-(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]butanoic acid
SMILESCc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CCCC(=O)O)c3ccccc32)n1
InChIInChI=1S/C27H28N4O6/c1-17-15-18(2)30-26(29-17)37-24(25(35)36)27(19-9-4-3-5-10-19)20-11-6-7-12-21(20)31(22(32)16-28-27)14-8-13-23(33)34/h3-7,9-12,15,24,28H,8,13-14,16H2,1-2H3,(H,33,34)(H,35,36)/t24-,27+/m1/s1
InChIKeyBYBPPGGQNVVISN-SQHAQQRYSA-N
MW504.54 g/mol
LogP2.67
Rot. Bonds9

About 4-[(5S)-5-[(S)-carboxy-(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]butanoic acid

4-[(5S)-5-[(S)-carboxy-(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]butanoic acid (PubChem CID 11156376) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is 4-[(5S)-5-[(S)-carboxy-(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5S)-5-[(S)-carboxy-(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]butanoic acid
PubChem CID11156376
Molecular FormulaC27H28N4O6
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Name4-[(5S)-5-[(S)-carboxy-(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]butanoic acid
SMILESCc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CCCC(=O)O)c3ccccc32)n1
InChIInChI=1S/C27H28N4O6/c1-17-15-18(2)30-26(29-17)37-24(25(35)36)27(19-9-4-3-5-10-19)20-11-6-7-12-21(20)31(22(32)16-28-27)14-8-13-23(33)34/h3-7,9-12,15,24,28H,8,13-14,16H2,1-2H3,(H,33,34)(H,35,36)/t24-,27+/m1/s1
InChIKeyBYBPPGGQNVVISN-SQHAQQRYSA-N
XLogP2.67
TPSA141.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-[(S)-carboxy-(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]butanoic acid?
The IUPAC name of 4-[(5S)-5-[(S)-carboxy-(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]butanoic acid (CID 11156376) is 4-[(5S)-5-[(S)-carboxy-(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(5S)-5-[(S)-carboxy-(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]butanoic acid?
The canonical SMILES for 4-[(5S)-5-[(S)-carboxy-(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]butanoic acid is Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CCCC(=O)O)c3ccccc32)n1.
What is the InChIKey of 4-[(5S)-5-[(S)-carboxy-(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]butanoic acid?
The InChIKey is BYBPPGGQNVVISN-SQHAQQRYSA-N. The full InChI is InChI=1S/C27H28N4O6/c1-17-15-18(2)30-26(29-17)37-24(25(35)36)27(19-9-4-3-5-10-19)20-11-6-7-12-21(20)31(22(32)16-28-27)14-8-13-23(33)34/h3-7,9-12,15,24,28H,8,13-14,16H2,1-2H3,(H,33,34)(H,35,36)/t24-,27+/m1/s1.
What are the key properties of 4-[(5S)-5-[(S)-carboxy-(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]butanoic acid?
4-[(5S)-5-[(S)-carboxy-(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]butanoic acid has a molecular weight of 504.54 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-[(S)-carboxy-(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]butanoic acid is sourced from PubChem (CID 11156376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).