2-[[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid

C18H19ClN4O5 — CID 170454438

IUPAC2-[[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid
SMILESN[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)NCC(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
InChIInChI=1S/C18H19ClN4O5/c19-10-6-7-11-14(22-16(26)13(20)9-4-2-1-3-5-9)18(28)23(11)15(10)17(27)21-8-12(24)25/h1-5,11,13-14H,6-8,20H2,(H,21,27)(H,22,26)(H,24,25)/t11-,13-,14+/m1/s1
InChIKeyDMQNFDNWKVXXNY-BNOWGMLFSA-N
MW406.83 g/mol
LogP-0.17
Rot. Bonds6

About 2-[[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid

2-[[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid (PubChem CID 170454438) has the molecular formula C18H19ClN4O5 and a molecular weight of 406.83 g/mol. Its IUPAC name is 2-[[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid
PubChem CID170454438
Molecular FormulaC18H19ClN4O5
Molecular Weight406.83 g/mol
Exact Mass406.10
IUPAC Name2-[[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid
SMILESN[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)NCC(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
InChIInChI=1S/C18H19ClN4O5/c19-10-6-7-11-14(22-16(26)13(20)9-4-2-1-3-5-9)18(28)23(11)15(10)17(27)21-8-12(24)25/h1-5,11,13-14H,6-8,20H2,(H,21,27)(H,22,26)(H,24,25)/t11-,13-,14+/m1/s1
InChIKeyDMQNFDNWKVXXNY-BNOWGMLFSA-N
XLogP-0.17
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate
CID 70139074
(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethanol;hydrochloride
CID 70137807
[2-[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3-carboxypropyl]-trimethylazanium
CID 170456132
(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10026543
(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22813341
(6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22820528
bis((6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);dihydrate
CID 67382637
(6R,7S)-3-chloro-7-[[(2R)-2-[(2-ethoxycarbonyl-3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135520729
(6R,7S)-7-[[(2R)-2-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10076231
(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
(6S,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54042838

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid (CID 170454438) is 2-[[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid is N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)NCC(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.
What is the InChIKey of 2-[[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid?
The InChIKey is DMQNFDNWKVXXNY-BNOWGMLFSA-N. The full InChI is InChI=1S/C18H19ClN4O5/c19-10-6-7-11-14(22-16(26)13(20)9-4-2-1-3-5-9)18(28)23(11)15(10)17(27)21-8-12(24)25/h1-5,11,13-14H,6-8,20H2,(H,21,27)(H,22,26)(H,24,25)/t11-,13-,14+/m1/s1.
What are the key properties of 2-[[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid?
2-[[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid has a molecular weight of 406.83 g/mol, XLogP of -0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 170454438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).