benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate

C27H30N4O6 — CID 6723300

IUPACbenzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate
SMILESO=C(N[C@@H](CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)c1cc(-n2cccc2)ccc1O
InChIInChI=1S/C27H30N4O6/c32-18-23(28-25(34)22-17-21(9-10-24(22)33)29-11-4-5-12-29)26(35)30-13-6-14-31(16-15-30)27(36)37-19-20-7-2-1-3-8-20/h1-5,7-12,17,23,32-33H,6,13-16,18-19H2,(H,28,34)/t23-/m0/s1
InChIKeyFUDDRXGBOALPSU-QHCPKHFHSA-N
MW506.56 g/mol
LogP2.14
Rot. Bonds7

About benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate

benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 6723300) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate
PubChem CID6723300
Molecular FormulaC27H30N4O6
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Namebenzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate
SMILESO=C(N[C@@H](CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)c1cc(-n2cccc2)ccc1O
InChIInChI=1S/C27H30N4O6/c32-18-23(28-25(34)22-17-21(9-10-24(22)33)29-11-4-5-12-29)26(35)30-13-6-14-31(16-15-30)27(36)37-19-20-7-2-1-3-8-20/h1-5,7-12,17,23,32-33H,6,13-16,18-19H2,(H,28,34)/t23-/m0/s1
InChIKeyFUDDRXGBOALPSU-QHCPKHFHSA-N
XLogP2.14
TPSA124.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate with MolForge

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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-[(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
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide
CID 6723291
benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 6723186
benzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate
CID 3336506
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-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate
CID 6723000
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
2-hydroxy-N-[3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]-5-pyrrol-1-ylbenzamide
CID 4170146
benzyl 4-(2-hydroxybenzoyl)piperazine-1-carboxylate
CID 108568153

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate (CID 6723300) is benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate is O=C(N[C@@H](CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)c1cc(-n2cccc2)ccc1O.
What is the InChIKey of benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is FUDDRXGBOALPSU-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30N4O6/c32-18-23(28-25(34)22-17-21(9-10-24(22)33)29-11-4-5-12-29)26(35)30-13-6-14-31(16-15-30)27(36)37-19-20-7-2-1-3-8-20/h1-5,7-12,17,23,32-33H,6,13-16,18-19H2,(H,28,34)/t23-/m0/s1.
What are the key properties of benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate?
benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 506.56 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 6723300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).