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

C30H29N5O6 — CID 122531414

IUPACmethyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-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(Cc2noc3ccccc23)C1=O
InChIInChI=1S/C30H29N5O6/c1-18(31-2)27(36)32-23-17-34(28(37)19-12-14-20(15-13-19)30(39)40-3)24-9-5-6-10-25(24)35(29(23)38)16-22-21-8-4-7-11-26(21)41-33-22/h4-15,18,23,31H,16-17H2,1-3H3,(H,32,36)/t18-,23-/m0/s1
InChIKeyJMSWMUZCNLHGNA-MBSDFSHPSA-N
MW555.59 g/mol
LogP2.90
Rot. Bonds7

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

methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate (PubChem CID 122531414) has the molecular formula C30H29N5O6 and a molecular weight of 555.59 g/mol. Its IUPAC name is methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate
PubChem CID122531414
Molecular FormulaC30H29N5O6
Molecular Weight555.59 g/mol
Exact Mass555.21
IUPAC Namemethyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-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(Cc2noc3ccccc23)C1=O
InChIInChI=1S/C30H29N5O6/c1-18(31-2)27(36)32-23-17-34(28(37)19-12-14-20(15-13-19)30(39)40-3)24-9-5-6-10-25(24)35(29(23)38)16-22-21-8-4-7-11-26(21)41-33-22/h4-15,18,23,31H,16-17H2,1-3H3,(H,32,36)/t18-,23-/m0/s1
InChIKeyJMSWMUZCNLHGNA-MBSDFSHPSA-N
XLogP2.90
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.59
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-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)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate (CID 122531414) is methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-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(Cc2noc3ccccc23)C1=O.
What is the InChIKey of methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate?
The InChIKey is JMSWMUZCNLHGNA-MBSDFSHPSA-N. The full InChI is InChI=1S/C30H29N5O6/c1-18(31-2)27(36)32-23-17-34(28(37)19-12-14-20(15-13-19)30(39)40-3)24-9-5-6-10-25(24)35(29(23)38)16-22-21-8-4-7-11-26(21)41-33-22/h4-15,18,23,31H,16-17H2,1-3H3,(H,32,36)/t18-,23-/m0/s1.
What are the key properties of methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate?
methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate has a molecular weight of 555.59 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate is sourced from PubChem (CID 122531414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).