methyl (3S,5R)-1-benzyl-3-[(2S)-butan-2-yl]-2-oxo-5-phenyl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate

C26H29N3O3 — CID 102395623

IUPACmethyl (3S,5R)-1-benzyl-3-[(2S)-butan-2-yl]-2-oxo-5-phenyl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate
SMILESCC[C@H](C)[C@@H]1N[C@H](c2ccccc2)c2[nH]c(C(=O)OC)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C26H29N3O3/c1-4-17(2)22-25(30)29(16-18-11-7-5-8-12-18)21-15-20(26(31)32-3)27-24(21)23(28-22)19-13-9-6-10-14-19/h5-15,17,22-23,27-28H,4,16H2,1-3H3/t17-,22-,23+/m0/s1
InChIKeyXYFQAUQRGXXDMY-PDIWNELESA-N
MW431.54 g/mol
LogP4.44
Rot. Bonds6

About methyl (3S,5R)-1-benzyl-3-[(2S)-butan-2-yl]-2-oxo-5-phenyl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate

methyl (3S,5R)-1-benzyl-3-[(2S)-butan-2-yl]-2-oxo-5-phenyl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate (PubChem CID 102395623) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is methyl (3S,5R)-1-benzyl-3-[(2S)-butan-2-yl]-2-oxo-5-phenyl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-1-benzyl-3-[(2S)-butan-2-yl]-2-oxo-5-phenyl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate
PubChem CID102395623
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Namemethyl (3S,5R)-1-benzyl-3-[(2S)-butan-2-yl]-2-oxo-5-phenyl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate
SMILESCC[C@H](C)[C@@H]1N[C@H](c2ccccc2)c2[nH]c(C(=O)OC)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C26H29N3O3/c1-4-17(2)22-25(30)29(16-18-11-7-5-8-12-18)21-15-20(26(31)32-3)27-24(21)23(28-22)19-13-9-6-10-14-19/h5-15,17,22-23,27-28H,4,16H2,1-3H3/t17-,22-,23+/m0/s1
InChIKeyXYFQAUQRGXXDMY-PDIWNELESA-N
XLogP4.44
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (3S,5R)-1-benzyl-3-[(2S)-butan-2-yl]-2-oxo-5-phenyl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-1-benzyl-3-[(2S)-butan-2-yl]-2-oxo-5-phenyl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate?
The IUPAC name of methyl (3S,5R)-1-benzyl-3-[(2S)-butan-2-yl]-2-oxo-5-phenyl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate (CID 102395623) is methyl (3S,5R)-1-benzyl-3-[(2S)-butan-2-yl]-2-oxo-5-phenyl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate.
What is the SMILES notation for methyl (3S,5R)-1-benzyl-3-[(2S)-butan-2-yl]-2-oxo-5-phenyl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate?
The canonical SMILES for methyl (3S,5R)-1-benzyl-3-[(2S)-butan-2-yl]-2-oxo-5-phenyl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate is CC[C@H](C)[C@@H]1N[C@H](c2ccccc2)c2[nH]c(C(=O)OC)cc2N(Cc2ccccc2)C1=O.
What is the InChIKey of methyl (3S,5R)-1-benzyl-3-[(2S)-butan-2-yl]-2-oxo-5-phenyl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate?
The InChIKey is XYFQAUQRGXXDMY-PDIWNELESA-N. The full InChI is InChI=1S/C26H29N3O3/c1-4-17(2)22-25(30)29(16-18-11-7-5-8-12-18)21-15-20(26(31)32-3)27-24(21)23(28-22)19-13-9-6-10-14-19/h5-15,17,22-23,27-28H,4,16H2,1-3H3/t17-,22-,23+/m0/s1.
What are the key properties of methyl (3S,5R)-1-benzyl-3-[(2S)-butan-2-yl]-2-oxo-5-phenyl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate?
methyl (3S,5R)-1-benzyl-3-[(2S)-butan-2-yl]-2-oxo-5-phenyl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-1-benzyl-3-[(2S)-butan-2-yl]-2-oxo-5-phenyl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate is sourced from PubChem (CID 102395623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).