(2,5-dihydroxypyrrol-1-yl) N-[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamate

C13H20N4O5 — CID 90892931

IUPAC(2,5-dihydroxypyrrol-1-yl) N-[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamate
SMILESNC(=O)CN1CCC[C@H](NC(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C13H20N4O5/c14-10(18)8-16-6-1-2-9(5-7-16)15-13(21)22-17-11(19)3-4-12(17)20/h3-4,9,19-20H,1-2,5-8H2,(H2,14,18)(H,15,21)/t9-/m0/s1
InChIKeyBITQNKAWZMXVFZ-VIFPVBQESA-N
MW312.33 g/mol
LogP-0.62
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) N-[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamate

(2,5-dihydroxypyrrol-1-yl) N-[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamate (PubChem CID 90892931) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) N-[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) N-[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamate
PubChem CID90892931
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) N-[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamate
SMILESNC(=O)CN1CCC[C@H](NC(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C13H20N4O5/c14-10(18)8-16-6-1-2-9(5-7-16)15-13(21)22-17-11(19)3-4-12(17)20/h3-4,9,19-20H,1-2,5-8H2,(H2,14,18)(H,15,21)/t9-/m0/s1
InChIKeyBITQNKAWZMXVFZ-VIFPVBQESA-N
XLogP-0.62
TPSA130.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) N-[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) N-[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamate (CID 90892931) is (2,5-dihydroxypyrrol-1-yl) N-[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) N-[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) N-[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamate is NC(=O)CN1CCC[C@H](NC(=O)On2c(O)ccc2O)CC1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) N-[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamate?
The InChIKey is BITQNKAWZMXVFZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N4O5/c14-10(18)8-16-6-1-2-9(5-7-16)15-13(21)22-17-11(19)3-4-12(17)20/h3-4,9,19-20H,1-2,5-8H2,(H2,14,18)(H,15,21)/t9-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) N-[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamate?
(2,5-dihydroxypyrrol-1-yl) N-[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamate has a molecular weight of 312.33 g/mol, XLogP of -0.62, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) N-[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamate is sourced from PubChem (CID 90892931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).