(1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid

C21H26N2O7 — CID 67770108

IUPAC(1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CN1C(=O)[C@@H]2[C@H]1[C@H](CC(=O)OCc1ccccc1)CN2C(=O)O
InChIInChI=1S/C21H26N2O7/c1-21(2,3)30-16(25)11-22-17-14(10-23(20(27)28)18(17)19(22)26)9-15(24)29-12-13-7-5-4-6-8-13/h4-8,14,17-18H,9-12H2,1-3H3,(H,27,28)/t14-,17-,18+/m1/s1
InChIKeyRCJQUZHAFXGUNT-OLMNPRSZSA-N
MW418.45 g/mol
LogP1.65
Rot. Bonds6

About (1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid

(1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 67770108) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is (1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID67770108
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name(1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CN1C(=O)[C@@H]2[C@H]1[C@H](CC(=O)OCc1ccccc1)CN2C(=O)O
InChIInChI=1S/C21H26N2O7/c1-21(2,3)30-16(25)11-22-17-14(10-23(20(27)28)18(17)19(22)26)9-15(24)29-12-13-7-5-4-6-8-13/h4-8,14,17-18H,9-12H2,1-3H3,(H,27,28)/t14-,17-,18+/m1/s1
InChIKeyRCJQUZHAFXGUNT-OLMNPRSZSA-N
XLogP1.65
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-4-yl]acetic acid
CID 18985782
(1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67769397
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 58303419
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate
CID 11215029
tert-butyl 2-[(2S,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate
CID 139757968
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
2-O-benzyl 1-O-tert-butyl (2S)-4-hydroxy-3-oxopyrrolidine-1,2-dicarboxylate
CID 91507065
benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 59607548

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid (CID 67770108) is (1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)(C)OC(=O)CN1C(=O)[C@@H]2[C@H]1[C@H](CC(=O)OCc1ccccc1)CN2C(=O)O.
What is the InChIKey of (1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is RCJQUZHAFXGUNT-OLMNPRSZSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-21(2,3)30-16(25)11-22-17-14(10-23(20(27)28)18(17)19(22)26)9-15(24)29-12-13-7-5-4-6-8-13/h4-8,14,17-18H,9-12H2,1-3H3,(H,27,28)/t14-,17-,18+/m1/s1.
What are the key properties of (1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
(1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 418.45 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 67770108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).