2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide

C28H43N3O3 — CID 68943052

IUPAC2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide
SMILESCCCCC1=N[C@H](NC(=O)C(CC2CC2)C(O)CCCC)C(=O)N(CCCC)c2ccccc21
InChIInChI=1S/C28H43N3O3/c1-4-7-13-23-21-12-10-11-14-24(21)31(18-9-6-3)28(34)26(29-23)30-27(33)22(19-20-16-17-20)25(32)15-8-5-2/h10-12,14,20,22,25-26,32H,4-9,13,15-19H2,1-3H3,(H,30,33)/t22?,25?,26-/m1/s1
InChIKeyVLCHMGYRKJYRPM-TXDAUAKNSA-N
MW469.67 g/mol
LogP5.22
Rot. Bonds14

About 2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide

2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide (PubChem CID 68943052) has the molecular formula C28H43N3O3 and a molecular weight of 469.67 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide
PubChem CID68943052
Molecular FormulaC28H43N3O3
Molecular Weight469.67 g/mol
Exact Mass469.33
IUPAC Name2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide
SMILESCCCCC1=N[C@H](NC(=O)C(CC2CC2)C(O)CCCC)C(=O)N(CCCC)c2ccccc21
InChIInChI=1S/C28H43N3O3/c1-4-7-13-23-21-12-10-11-14-24(21)31(18-9-6-3)28(34)26(29-23)30-27(33)22(19-20-16-17-20)25(32)15-8-5-2/h10-12,14,20,22,25-26,32H,4-9,13,15-19H2,1-3H3,(H,30,33)/t22?,25?,26-/m1/s1
InChIKeyVLCHMGYRKJYRPM-TXDAUAKNSA-N
XLogP5.22
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide?
The IUPAC name of 2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide (CID 68943052) is 2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide.
What is the SMILES notation for 2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide?
The canonical SMILES for 2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide is CCCCC1=N[C@H](NC(=O)C(CC2CC2)C(O)CCCC)C(=O)N(CCCC)c2ccccc21.
What is the InChIKey of 2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide?
The InChIKey is VLCHMGYRKJYRPM-TXDAUAKNSA-N. The full InChI is InChI=1S/C28H43N3O3/c1-4-7-13-23-21-12-10-11-14-24(21)31(18-9-6-3)28(34)26(29-23)30-27(33)22(19-20-16-17-20)25(32)15-8-5-2/h10-12,14,20,22,25-26,32H,4-9,13,15-19H2,1-3H3,(H,30,33)/t22?,25?,26-/m1/s1.
What are the key properties of 2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide?
2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide has a molecular weight of 469.67 g/mol, XLogP of 5.22, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide is sourced from PubChem (CID 68943052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).