(2S)-N-[(3S)-1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C27H30BrClN4O4 — CID 72711929

IUPAC(2S)-N-[(3S)-1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIInChI=1S/C27H29BrN4O4.ClH/c1-16(29-3)26(34)30-22-15-31(17(2)33)23-7-5-6-8-24(23)32(27(22)35)14-21-20-11-10-19(28)13-18(20)9-12-25(21)36-4;/h5-13,16,22,29H,14-15H2,1-4H3,(H,30,34);1H/t16-,22-;/m0./s1
InChIKeyKMHYVPFBZOIGRL-VPRHZQQDSA-N
MW589.92 g/mol
LogP4.03
Rot. Bonds6

About (2S)-N-[(3S)-1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

(2S)-N-[(3S)-1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 72711929) has the molecular formula C27H30BrClN4O4 and a molecular weight of 589.92 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
PubChem CID72711929
Molecular FormulaC27H30BrClN4O4
Molecular Weight589.92 g/mol
Exact Mass588.11
IUPAC Name(2S)-N-[(3S)-1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIInChI=1S/C27H29BrN4O4.ClH/c1-16(29-3)26(34)30-22-15-31(17(2)33)23-7-5-6-8-24(23)32(27(22)35)14-21-20-11-10-19(28)13-18(20)9-12-25(21)36-4;/h5-13,16,22,29H,14-15H2,1-4H3,(H,30,34);1H/t16-,22-;/m0./s1
InChIKeyKMHYVPFBZOIGRL-VPRHZQQDSA-N
XLogP4.03
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.92
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The IUPAC name of (2S)-N-[(3S)-1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 72711929) is (2S)-N-[(3S)-1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(3S)-1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The canonical SMILES for (2S)-N-[(3S)-1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl.
What is the InChIKey of (2S)-N-[(3S)-1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The InChIKey is KMHYVPFBZOIGRL-VPRHZQQDSA-N. The full InChI is InChI=1S/C27H29BrN4O4.ClH/c1-16(29-3)26(34)30-22-15-31(17(2)33)23-7-5-6-8-24(23)32(27(22)35)14-21-20-11-10-19(28)13-18(20)9-12-25(21)36-4;/h5-13,16,22,29H,14-15H2,1-4H3,(H,30,34);1H/t16-,22-;/m0./s1.
What are the key properties of (2S)-N-[(3S)-1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
(2S)-N-[(3S)-1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 589.92 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 72711929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).