2-[(2S)-4-methyl-3-oxo-7-[3-piperidin-4-ylpropyl(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)carbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C29H40N6O4 — CID 54171714

IUPAC2-[(2S)-4-methyl-3-oxo-7-[3-piperidin-4-ylpropyl(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)carbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C(=O)N(CCCC3CCNCC3)Cc3nc4c([nH]3)CCCC4)ccc2N[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C29H40N6O4/c1-34-17-21-15-20(8-9-22(21)31-25(29(34)39)16-27(36)37)28(38)35(14-4-5-19-10-12-30-13-11-19)18-26-32-23-6-2-3-7-24(23)33-26/h8-9,15,19,25,30-31H,2-7,10-14,16-18H2,1H3,(H,32,33)(H,36,37)/t25-/m0/s1
InChIKeyOVMOKCIYBQMUFS-VWLOTQADSA-N
MW536.68 g/mol
LogP2.94
Rot. Bonds9

About 2-[(2S)-4-methyl-3-oxo-7-[3-piperidin-4-ylpropyl(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)carbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[(2S)-4-methyl-3-oxo-7-[3-piperidin-4-ylpropyl(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)carbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 54171714) has the molecular formula C29H40N6O4 and a molecular weight of 536.68 g/mol. Its IUPAC name is 2-[(2S)-4-methyl-3-oxo-7-[3-piperidin-4-ylpropyl(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)carbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-methyl-3-oxo-7-[3-piperidin-4-ylpropyl(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)carbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID54171714
Molecular FormulaC29H40N6O4
Molecular Weight536.68 g/mol
Exact Mass536.31
IUPAC Name2-[(2S)-4-methyl-3-oxo-7-[3-piperidin-4-ylpropyl(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)carbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C(=O)N(CCCC3CCNCC3)Cc3nc4c([nH]3)CCCC4)ccc2N[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C29H40N6O4/c1-34-17-21-15-20(8-9-22(21)31-25(29(34)39)16-27(36)37)28(38)35(14-4-5-19-10-12-30-13-11-19)18-26-32-23-6-2-3-7-24(23)33-26/h8-9,15,19,25,30-31H,2-7,10-14,16-18H2,1H3,(H,32,33)(H,36,37)/t25-/m0/s1
InChIKeyOVMOKCIYBQMUFS-VWLOTQADSA-N
XLogP2.94
TPSA130.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-methyl-3-oxo-7-[3-piperidin-4-ylpropyl(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)carbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-methyl-3-oxo-7-[3-piperidin-4-ylpropyl(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)carbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 54171714) is 2-[(2S)-4-methyl-3-oxo-7-[3-piperidin-4-ylpropyl(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)carbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-methyl-3-oxo-7-[3-piperidin-4-ylpropyl(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)carbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-methyl-3-oxo-7-[3-piperidin-4-ylpropyl(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)carbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is CN1Cc2cc(C(=O)N(CCCC3CCNCC3)Cc3nc4c([nH]3)CCCC4)ccc2N[C@@H](CC(=O)O)C1=O.
What is the InChIKey of 2-[(2S)-4-methyl-3-oxo-7-[3-piperidin-4-ylpropyl(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)carbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is OVMOKCIYBQMUFS-VWLOTQADSA-N. The full InChI is InChI=1S/C29H40N6O4/c1-34-17-21-15-20(8-9-22(21)31-25(29(34)39)16-27(36)37)28(38)35(14-4-5-19-10-12-30-13-11-19)18-26-32-23-6-2-3-7-24(23)33-26/h8-9,15,19,25,30-31H,2-7,10-14,16-18H2,1H3,(H,32,33)(H,36,37)/t25-/m0/s1.
What are the key properties of 2-[(2S)-4-methyl-3-oxo-7-[3-piperidin-4-ylpropyl(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)carbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[(2S)-4-methyl-3-oxo-7-[3-piperidin-4-ylpropyl(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)carbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 536.68 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-methyl-3-oxo-7-[3-piperidin-4-ylpropyl(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)carbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 54171714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).