(6S)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C33H30N10O10S3 — CID 57211000

About (6S)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57211000) has the molecular formula C33H30N10O10S3 and a molecular weight of 822.86 g/mol. Its IUPAC name is (6S)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57211000
• Molecular Formula: C33H30N10O10S3
• Molecular Weight: 822.86 g/mol
• Exact Mass: 822.13
• IUPAC Name: (6S)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=CN1CCN(c2ncc3c(=O)c(C(=O)NC(C(=O)NC4C(=O)N5C(C(=O)O)=C(CSc6nnc(CC(=O)O)s6)CS[C@@H]45)c4ccc(O)cc4)c[nH]c3n2)CC1
• InChI: InChI=1S/C33H30N10O10S3/c44-14-41-5-7-42(8-6-41)32-35-10-18-25(48)19(11-34-26(18)38-32)27(49)36-22(15-1-3-17(45)4-2-15)28(50)37-23-29(51)43-24(31(52)53)16(12-54-30(23)43)13-55-33-40-39-20(56-33)9-21(46)47/h1-4,10-11,14,22-23,30,45H,5-9,12-13H2,(H,36,49)(H,37,50)(H,46,47)(H,52,53)(H,34,35,38,48)/t22?,23?,30-/m0/s1
• InChIKey: FJHZJEUKOARDAO-XTTWBRMDSA-N
• XLogP: -0.22
• TPSA: 281.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.86
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57211000) is (6S)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=CN1CCN(c2ncc3c(=O)c(C(=O)NC(C(=O)NC4C(=O)N5C(C(=O)O)=C(CSc6nnc(CC(=O)O)s6)CS[C@@H]45)c4ccc(O)cc4)c[nH]c3n2)CC1.

What is the InChIKey of (6S)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FJHZJEUKOARDAO-XTTWBRMDSA-N. The full InChI is InChI=1S/C33H30N10O10S3/c44-14-41-5-7-42(8-6-41)32-35-10-18-25(48)19(11-34-26(18)38-32)27(49)36-22(15-1-3-17(45)4-2-15)28(50)37-23-29(51)43-24(31(52)53)16(12-54-30(23)43)13-55-33-40-39-20(56-33)9-21(46)47/h1-4,10-11,14,22-23,30,45H,5-9,12-13H2,(H,36,49)(H,37,50)(H,46,47)(H,52,53)(H,34,35,38,48)/t22?,23?,30-/m0/s1.

What are the key properties of (6S)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 822.86 g/mol, XLogP of -0.22, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57211000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).