benzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate

C24H27N3O4 — CID 122184820

IUPACbenzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC=C[C@H](c2ccccc2)N(C)C1=O
InChIInChI=1S/C24H27N3O4/c1-17(25-24(30)31-16-18-10-5-3-6-11-18)22(28)26-20-14-9-15-21(27(2)23(20)29)19-12-7-4-8-13-19/h3-13,15,17,20-21H,14,16H2,1-2H3,(H,25,30)(H,26,28)/t17-,20-,21+/m0/s1
InChIKeyXIQPUYCTBFZATM-DZFGPLHGSA-N
MW421.50 g/mol
LogP2.95
Rot. Bonds6

About benzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 122184820) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID122184820
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namebenzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC=C[C@H](c2ccccc2)N(C)C1=O
InChIInChI=1S/C24H27N3O4/c1-17(25-24(30)31-16-18-10-5-3-6-11-18)22(28)26-20-14-9-15-21(27(2)23(20)29)19-12-7-4-8-13-19/h3-13,15,17,20-21H,14,16H2,1-2H3,(H,25,30)(H,26,28)/t17-,20-,21+/m0/s1
InChIKeyXIQPUYCTBFZATM-DZFGPLHGSA-N
XLogP2.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

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CID 462382
Mdl-28170
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Mdl 201053
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Flovagatran
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MG-115
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MG-262
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aza-peptide Michael acceptor, 5i
CID 11444450
Tl-3-093
CID 444425
(1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl)-Carbamic Acid Benzyl Ester
CID 5287438
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate (CID 122184820) is benzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC=C[C@H](c2ccccc2)N(C)C1=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is XIQPUYCTBFZATM-DZFGPLHGSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-17(25-24(30)31-16-18-10-5-3-6-11-18)22(28)26-20-14-9-15-21(27(2)23(20)29)19-12-7-4-8-13-19/h3-13,15,17,20-21H,14,16H2,1-2H3,(H,25,30)(H,26,28)/t17-,20-,21+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 421.50 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 122184820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).