(2,5-dihydroxypyrrol-1-yl) N-[(3S)-1-benzyl-2-oxoazepan-3-yl]carbamate

C18H21N3O5 — CID 91601820

IUPAC(2,5-dihydroxypyrrol-1-yl) N-[(3S)-1-benzyl-2-oxoazepan-3-yl]carbamate
SMILESO=C(N[C@H]1CCCCN(Cc2ccccc2)C1=O)On1c(O)ccc1O
InChIInChI=1S/C18H21N3O5/c22-15-9-10-16(23)21(15)26-18(25)19-14-8-4-5-11-20(17(14)24)12-13-6-2-1-3-7-13/h1-3,6-7,9-10,14,22-23H,4-5,8,11-12H2,(H,19,25)/t14-/m0/s1
InChIKeyUBPHVQMFUTZIFD-AWEZNQCLSA-N
MW359.38 g/mol
LogP1.62
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) N-[(3S)-1-benzyl-2-oxoazepan-3-yl]carbamate

(2,5-dihydroxypyrrol-1-yl) N-[(3S)-1-benzyl-2-oxoazepan-3-yl]carbamate (PubChem CID 91601820) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) N-[(3S)-1-benzyl-2-oxoazepan-3-yl]carbamate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) N-[(3S)-1-benzyl-2-oxoazepan-3-yl]carbamate
PubChem CID91601820
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name(2,5-dihydroxypyrrol-1-yl) N-[(3S)-1-benzyl-2-oxoazepan-3-yl]carbamate
SMILESO=C(N[C@H]1CCCCN(Cc2ccccc2)C1=O)On1c(O)ccc1O
InChIInChI=1S/C18H21N3O5/c22-15-9-10-16(23)21(15)26-18(25)19-14-8-4-5-11-20(17(14)24)12-13-6-2-1-3-7-13/h1-3,6-7,9-10,14,22-23H,4-5,8,11-12H2,(H,19,25)/t14-/m0/s1
InChIKeyUBPHVQMFUTZIFD-AWEZNQCLSA-N
XLogP1.62
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) N-[(3S)-1-benzyl-2-oxoazepan-3-yl]carbamate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) N-[(3S)-1-benzyl-2-oxoazepan-3-yl]carbamate (CID 91601820) is (2,5-dihydroxypyrrol-1-yl) N-[(3S)-1-benzyl-2-oxoazepan-3-yl]carbamate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) N-[(3S)-1-benzyl-2-oxoazepan-3-yl]carbamate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) N-[(3S)-1-benzyl-2-oxoazepan-3-yl]carbamate is O=C(N[C@H]1CCCCN(Cc2ccccc2)C1=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) N-[(3S)-1-benzyl-2-oxoazepan-3-yl]carbamate?
The InChIKey is UBPHVQMFUTZIFD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O5/c22-15-9-10-16(23)21(15)26-18(25)19-14-8-4-5-11-20(17(14)24)12-13-6-2-1-3-7-13/h1-3,6-7,9-10,14,22-23H,4-5,8,11-12H2,(H,19,25)/t14-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) N-[(3S)-1-benzyl-2-oxoazepan-3-yl]carbamate?
(2,5-dihydroxypyrrol-1-yl) N-[(3S)-1-benzyl-2-oxoazepan-3-yl]carbamate has a molecular weight of 359.38 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) N-[(3S)-1-benzyl-2-oxoazepan-3-yl]carbamate is sourced from PubChem (CID 91601820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).