(6S,7R)-7-[[5-carboxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-7-methanethioyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H25N5O8S3 — CID 54447724

IUPAC(6S,7R)-7-[[5-carboxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-7-methanethioyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1nnc(C2=C(C(=O)O)N3C(=O)[C@@](C=S)(NC(=O)CCCC(NC(=O)OCc4ccccc4)C(=O)O)[C@@H]3SC2)s1
InChIInChI=1S/C25H25N5O8S3/c1-13-28-29-19(41-13)15-11-40-23-25(12-39,22(36)30(23)18(15)21(34)35)27-17(31)9-5-8-16(20(32)33)26-24(37)38-10-14-6-3-2-4-7-14/h2-4,6-7,12,16,23H,5,8-11H2,1H3,(H,26,37)(H,27,31)(H,32,33)(H,34,35)/t16?,23-,25+/m0/s1
InChIKeyWSSQDOUGOZLYDG-CVFJLAKUSA-N
MW619.70 g/mol
LogP1.96
Rot. Bonds12

About (6S,7R)-7-[[5-carboxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-7-methanethioyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[5-carboxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-7-methanethioyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54447724) has the molecular formula C25H25N5O8S3 and a molecular weight of 619.70 g/mol. Its IUPAC name is (6S,7R)-7-[[5-carboxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-7-methanethioyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-7-[[5-carboxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-7-methanethioyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54447724
Molecular FormulaC25H25N5O8S3
Molecular Weight619.70 g/mol
Exact Mass619.09
IUPAC Name(6S,7R)-7-[[5-carboxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-7-methanethioyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1nnc(C2=C(C(=O)O)N3C(=O)[C@@](C=S)(NC(=O)CCCC(NC(=O)OCc4ccccc4)C(=O)O)[C@@H]3SC2)s1
InChIInChI=1S/C25H25N5O8S3/c1-13-28-29-19(41-13)15-11-40-23-25(12-39,22(36)30(23)18(15)21(34)35)27-17(31)9-5-8-16(20(32)33)26-24(37)38-10-14-6-3-2-4-7-14/h2-4,6-7,12,16,23H,5,8-11H2,1H3,(H,26,37)(H,27,31)(H,32,33)(H,34,35)/t16?,23-,25+/m0/s1
InChIKeyWSSQDOUGOZLYDG-CVFJLAKUSA-N
XLogP1.96
TPSA188.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (6S,7R)-7-[[5-carboxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-7-methanethioyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S,7S)-7-[[5-(butoxycarbonylamino)-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796664
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
(6S,7S)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796665
(6R)-3-(acetyloxymethyl)-7-[[(5R)-5-carboxy-5-(phenoxycarbonylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14071740
(6S,7S)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(2,2,2-trichloroethoxycarbonylamino)pentanoyl]-(2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796670
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18346614
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid
CID 103819688
(6S,7S)-7-[(5-benzamido-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70536096
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[5-carboxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-7-methanethioyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-7-[[5-carboxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-7-methanethioyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54447724) is (6S,7R)-7-[[5-carboxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-7-methanethioyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-7-[[5-carboxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-7-methanethioyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-7-[[5-carboxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-7-methanethioyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(C2=C(C(=O)O)N3C(=O)[C@@](C=S)(NC(=O)CCCC(NC(=O)OCc4ccccc4)C(=O)O)[C@@H]3SC2)s1.
What is the InChIKey of (6S,7R)-7-[[5-carboxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-7-methanethioyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is WSSQDOUGOZLYDG-CVFJLAKUSA-N. The full InChI is InChI=1S/C25H25N5O8S3/c1-13-28-29-19(41-13)15-11-40-23-25(12-39,22(36)30(23)18(15)21(34)35)27-17(31)9-5-8-16(20(32)33)26-24(37)38-10-14-6-3-2-4-7-14/h2-4,6-7,12,16,23H,5,8-11H2,1H3,(H,26,37)(H,27,31)(H,32,33)(H,34,35)/t16?,23-,25+/m0/s1.
What are the key properties of (6S,7R)-7-[[5-carboxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-7-methanethioyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-[[5-carboxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-7-methanethioyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 619.70 g/mol, XLogP of 1.96, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-[[5-carboxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-7-methanethioyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54447724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).