(6S)-3-acetyl-6-[(2-amino-2-phenylacetyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid

C16H18N4O5 — CID 70594848

IUPAC(6S)-3-acetyl-6-[(2-amino-2-phenylacetyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)N1CC2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O
InChIInChI=1S/C16H18N4O5/c1-8(21)19-7-10-12(15(23)20(10)14(19)16(24)25)18-13(22)11(17)9-5-3-2-4-6-9/h2-6,10-12,14H,7,17H2,1H3,(H,18,22)(H,24,25)/t10?,11?,12-,14?/m0/s1
InChIKeyQYYAABQKFAAHMO-VPTICVGPSA-N
MW346.34 g/mol
LogP-1.35
Rot. Bonds4

About (6S)-3-acetyl-6-[(2-amino-2-phenylacetyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid

(6S)-3-acetyl-6-[(2-amino-2-phenylacetyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70594848) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is (6S)-3-acetyl-6-[(2-amino-2-phenylacetyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-acetyl-6-[(2-amino-2-phenylacetyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70594848
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name(6S)-3-acetyl-6-[(2-amino-2-phenylacetyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)N1CC2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O
InChIInChI=1S/C16H18N4O5/c1-8(21)19-7-10-12(15(23)20(10)14(19)16(24)25)18-13(22)11(17)9-5-3-2-4-6-9/h2-6,10-12,14H,7,17H2,1H3,(H,18,22)(H,24,25)/t10?,11?,12-,14?/m0/s1
InChIKeyQYYAABQKFAAHMO-VPTICVGPSA-N
XLogP-1.35
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-3-acetyl-6-[(2-amino-2-phenylacetyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57298399
(6R)-3-acetyl-6-[(2-chlorobenzoyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70593035
(4R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22820356
(4R,6S,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70516959
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23566
(5S,6S)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 16760290
(2R,5R,6R)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 40540704
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;azane
CID 135354239
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 170454754
(2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 125277641
benzyl (6R)-3-acetyl-6-[(4-methylbenzoyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70596066
acetic acid;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70301659

Frequently Asked Questions

What is the IUPAC name of (6S)-3-acetyl-6-[(2-amino-2-phenylacetyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (6S)-3-acetyl-6-[(2-amino-2-phenylacetyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70594848) is (6S)-3-acetyl-6-[(2-amino-2-phenylacetyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (6S)-3-acetyl-6-[(2-amino-2-phenylacetyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (6S)-3-acetyl-6-[(2-amino-2-phenylacetyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)N1CC2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O.
What is the InChIKey of (6S)-3-acetyl-6-[(2-amino-2-phenylacetyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is QYYAABQKFAAHMO-VPTICVGPSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-8(21)19-7-10-12(15(23)20(10)14(19)16(24)25)18-13(22)11(17)9-5-3-2-4-6-9/h2-6,10-12,14H,7,17H2,1H3,(H,18,22)(H,24,25)/t10?,11?,12-,14?/m0/s1.
What are the key properties of (6S)-3-acetyl-6-[(2-amino-2-phenylacetyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
(6S)-3-acetyl-6-[(2-amino-2-phenylacetyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of -1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-acetyl-6-[(2-amino-2-phenylacetyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70594848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).