benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate

C30H33N3O5 — CID 6723186

IUPACbenzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
SMILESO=C(N[C@@H](CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33N3O5/c34-21-26(31-28(35)27(24-13-6-2-7-14-24)25-15-8-3-9-16-25)29(36)32-17-10-18-33(20-19-32)30(37)38-22-23-11-4-1-5-12-23/h1-9,11-16,26-27,34H,10,17-22H2,(H,31,35)/t26-/m0/s1
InChIKeyRRBGCOJRRNCDQB-SANMLTNESA-N
MW515.61 g/mol
LogP3.17
Rot. Bonds8

About benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate

benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 6723186) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
PubChem CID6723186
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Namebenzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
SMILESO=C(N[C@@H](CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33N3O5/c34-21-26(31-28(35)27(24-13-6-2-7-14-24)25-15-8-3-9-16-25)29(36)32-17-10-18-33(20-19-32)30(37)38-22-23-11-4-1-5-12-23/h1-9,11-16,26-27,34H,10,17-22H2,(H,31,35)/t26-/m0/s1
InChIKeyRRBGCOJRRNCDQB-SANMLTNESA-N
XLogP3.17
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate
CID 6724406
benzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 4097501
benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 4605541
benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 6724069
benzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate
CID 3336506
benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate
CID 4290467
benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate
CID 6723300
benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate
CID 6723000
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate
CID 6723225
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate (CID 6723186) is benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate is O=C(N[C@@H](CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is RRBGCOJRRNCDQB-SANMLTNESA-N. The full InChI is InChI=1S/C30H33N3O5/c34-21-26(31-28(35)27(24-13-6-2-7-14-24)25-15-8-3-9-16-25)29(36)32-17-10-18-33(20-19-32)30(37)38-22-23-11-4-1-5-12-23/h1-9,11-16,26-27,34H,10,17-22H2,(H,31,35)/t26-/m0/s1.
What are the key properties of benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate?
benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 6723186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).