(2R)-2-amino-5-[4-[2-[[(6S,7R)-2-carboxyoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]anilino]-5-oxopentanoic acid

C23H26N8O8S2 — CID 70611130

IUPAC(2R)-2-amino-5-[4-[2-[[(6S,7R)-2-carboxyoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]anilino]-5-oxopentanoic acid
SMILESCn1nnnc1SCC1=C(OC(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccc(NC(=O)CC[C@@H](N)C(=O)O)cc3)[C@@H]2SC1
InChIInChI=1S/C23H26N8O8S2/c1-30-22(27-28-29-30)41-10-12-9-40-20-17(18(34)31(20)19(12)39-23(37)38)26-16(33)8-11-2-4-13(5-3-11)25-15(32)7-6-14(24)21(35)36/h2-5,14,17,20H,6-10,24H2,1H3,(H,25,32)(H,26,33)(H,35,36)(H,37,38)/t14-,17-,20+/m1/s1
InChIKeyQYLJVSJUGCWVPW-ZTQAJYAQSA-N
MW606.64 g/mol
LogP-0.02
Rot. Bonds12

About (2R)-2-amino-5-[4-[2-[[(6S,7R)-2-carboxyoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]anilino]-5-oxopentanoic acid

(2R)-2-amino-5-[4-[2-[[(6S,7R)-2-carboxyoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]anilino]-5-oxopentanoic acid (PubChem CID 70611130) has the molecular formula C23H26N8O8S2 and a molecular weight of 606.64 g/mol. Its IUPAC name is (2R)-2-amino-5-[4-[2-[[(6S,7R)-2-carboxyoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-5-[4-[2-[[(6S,7R)-2-carboxyoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]anilino]-5-oxopentanoic acid
PubChem CID70611130
Molecular FormulaC23H26N8O8S2
Molecular Weight606.64 g/mol
Exact Mass606.13
IUPAC Name(2R)-2-amino-5-[4-[2-[[(6S,7R)-2-carboxyoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]anilino]-5-oxopentanoic acid
SMILESCn1nnnc1SCC1=C(OC(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccc(NC(=O)CC[C@@H](N)C(=O)O)cc3)[C@@H]2SC1
InChIInChI=1S/C23H26N8O8S2/c1-30-22(27-28-29-30)41-10-12-9-40-20-17(18(34)31(20)19(12)39-23(37)38)26-16(33)8-11-2-4-13(5-3-11)25-15(32)7-6-14(24)21(35)36/h2-5,14,17,20H,6-10,24H2,1H3,(H,25,32)(H,26,33)(H,35,36)(H,37,38)/t14-,17-,20+/m1/s1
InChIKeyQYLJVSJUGCWVPW-ZTQAJYAQSA-N
XLogP-0.02
TPSA231.96 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (2R)-2-amino-5-[4-[2-[[(6S,7R)-2-carboxyoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]anilino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70531000
(6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70504779
7-[[2-[4-[(2-amino-2-carboxyethoxy)carbonylamino]phenyl]-2-hydroxyacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 3086469
sodium;(6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-hydroxyacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173423515
benzhydryl (6S,7R)-7-[[2-[4-[[(3R)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70532637
(6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22809128
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54171050
(6S)-7-[[2-(2-amino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70570123
(6R)-7-[[2-(2-amino-1,3-thiazol-5-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88770327
(6R,7R)-7-acetamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12849600
(6R,7R)-7-[[(2E)-2-[3-[(1S)-1-amino-2-[(2R)-2-amino-2-carboxyethoxy]-2-oxoethyl]furan-2-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88802346
(6S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22789893

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[4-[2-[[(6S,7R)-2-carboxyoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]anilino]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-amino-5-[4-[2-[[(6S,7R)-2-carboxyoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]anilino]-5-oxopentanoic acid (CID 70611130) is (2R)-2-amino-5-[4-[2-[[(6S,7R)-2-carboxyoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]anilino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-amino-5-[4-[2-[[(6S,7R)-2-carboxyoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]anilino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-amino-5-[4-[2-[[(6S,7R)-2-carboxyoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]anilino]-5-oxopentanoic acid is Cn1nnnc1SCC1=C(OC(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccc(NC(=O)CC[C@@H](N)C(=O)O)cc3)[C@@H]2SC1.
What is the InChIKey of (2R)-2-amino-5-[4-[2-[[(6S,7R)-2-carboxyoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]anilino]-5-oxopentanoic acid?
The InChIKey is QYLJVSJUGCWVPW-ZTQAJYAQSA-N. The full InChI is InChI=1S/C23H26N8O8S2/c1-30-22(27-28-29-30)41-10-12-9-40-20-17(18(34)31(20)19(12)39-23(37)38)26-16(33)8-11-2-4-13(5-3-11)25-15(32)7-6-14(24)21(35)36/h2-5,14,17,20H,6-10,24H2,1H3,(H,25,32)(H,26,33)(H,35,36)(H,37,38)/t14-,17-,20+/m1/s1.
What are the key properties of (2R)-2-amino-5-[4-[2-[[(6S,7R)-2-carboxyoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]anilino]-5-oxopentanoic acid?
(2R)-2-amino-5-[4-[2-[[(6S,7R)-2-carboxyoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]anilino]-5-oxopentanoic acid has a molecular weight of 606.64 g/mol, XLogP of -0.02, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-[4-[2-[[(6S,7R)-2-carboxyoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 70611130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).