benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate

C36H37N3O5 — CID 6723000

IUPACbenzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)N[C@@H](CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C36H37N3O5/c40-23-31(35(42)38-19-6-20-39(22-21-38)36(43)44-24-25-7-2-1-3-8-25)37-32(41)12-5-9-26-13-14-29-16-15-27-10-4-11-28-17-18-30(26)34(29)33(27)28/h1-4,7-8,10-11,13-18,31,40H,5-6,9,12,19-24H2,(H,37,41)/t31-/m0/s1
InChIKeyWUDVPCXBTCPLMW-HKBQPEDESA-N
MW591.71 g/mol
LogP5.25
Rot. Bonds9

About benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate

benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 6723000) has the molecular formula C36H37N3O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate
PubChem CID6723000
Molecular FormulaC36H37N3O5
Molecular Weight591.71 g/mol
Exact Mass591.27
IUPAC Namebenzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)N[C@@H](CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C36H37N3O5/c40-23-31(35(42)38-19-6-20-39(22-21-38)36(43)44-24-25-7-2-1-3-8-25)37-32(41)12-5-9-26-13-14-29-16-15-27-10-4-11-28-17-18-30(26)34(29)33(27)28/h1-4,7-8,10-11,13-18,31,40H,5-6,9,12,19-24H2,(H,37,41)/t31-/m0/s1
InChIKeyWUDVPCXBTCPLMW-HKBQPEDESA-N
XLogP5.25
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide
CID 6723013
benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 6723186
benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 4605541
benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate
CID 6724406
N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide
CID 6722997
benzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 4097501
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-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate
CID 3336506
benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 6724069
benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate
CID 6723225
2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 101498691

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate (CID 6723000) is benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate is O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)N[C@@H](CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is WUDVPCXBTCPLMW-HKBQPEDESA-N. The full InChI is InChI=1S/C36H37N3O5/c40-23-31(35(42)38-19-6-20-39(22-21-38)36(43)44-24-25-7-2-1-3-8-25)37-32(41)12-5-9-26-13-14-29-16-15-27-10-4-11-28-17-18-30(26)34(29)33(27)28/h1-4,7-8,10-11,13-18,31,40H,5-6,9,12,19-24H2,(H,37,41)/t31-/m0/s1.
What are the key properties of benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate?
benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 6723000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).