methyl 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate

C34H34N4O5 — CID 118077155

IUPACmethyl 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)OC)cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
InChIInChI=1S/C34H34N4O5/c1-21-13-14-23-9-5-6-10-26(23)27(21)19-37-29-11-7-8-12-30(29)38(20-28(33(37)41)36-31(39)22(2)35-3)32(40)24-15-17-25(18-16-24)34(42)43-4/h5-18,22,28,35H,19-20H2,1-4H3,(H,36,39)/t22-,28-/m0/s1
InChIKeyJNMRXHHPSYQPFD-DWACAAAGSA-N
MW578.67 g/mol
LogP4.22
Rot. Bonds7

About methyl 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate

methyl 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate (PubChem CID 118077155) has the molecular formula C34H34N4O5 and a molecular weight of 578.67 g/mol. Its IUPAC name is methyl 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate
PubChem CID118077155
Molecular FormulaC34H34N4O5
Molecular Weight578.67 g/mol
Exact Mass578.25
IUPAC Namemethyl 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)OC)cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
InChIInChI=1S/C34H34N4O5/c1-21-13-14-23-9-5-6-10-26(23)27(21)19-37-29-11-7-8-12-30(29)38(20-28(33(37)41)36-31(39)22(2)35-3)32(40)24-15-17-25(18-16-24)34(42)43-4/h5-18,22,28,35H,19-20H2,1-4H3,(H,36,39)/t22-,28-/m0/s1
InChIKeyJNMRXHHPSYQPFD-DWACAAAGSA-N
XLogP4.22
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate (CID 118077155) is methyl 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)OC)cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.
What is the InChIKey of methyl 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate?
The InChIKey is JNMRXHHPSYQPFD-DWACAAAGSA-N. The full InChI is InChI=1S/C34H34N4O5/c1-21-13-14-23-9-5-6-10-26(23)27(21)19-37-29-11-7-8-12-30(29)38(20-28(33(37)41)36-31(39)22(2)35-3)32(40)24-15-17-25(18-16-24)34(42)43-4/h5-18,22,28,35H,19-20H2,1-4H3,(H,36,39)/t22-,28-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate?
methyl 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate has a molecular weight of 578.67 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate is sourced from PubChem (CID 118077155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).