(2S,5R,6R)-6-[[2-[4-[acetyl-(2-aminoacetyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C31H31N7O9S — CID 54165877

IUPAC(2S,5R,6R)-6-[[2-[4-[acetyl-(2-aminoacetyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)N(C(=O)CN)c1ccc(-c2ncc(C(=O)N(C(=O)C(N)c3ccc(O)cc3)[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C31H31N7O9S/c1-14(39)36(20(41)12-32)17-8-4-16(5-9-17)24-34-13-19(25(42)35-24)26(43)37(27(44)21(33)15-6-10-18(40)11-7-15)22-28(45)38-23(30(46)47)31(2,3)48-29(22)38/h4-11,13,21-23,29,40H,12,32-33H2,1-3H3,(H,46,47)(H,34,35,42)/t21?,22-,23+,29-/m1/s1
InChIKeyORPDEOAVRWCABK-QCHXVNHPSA-N
MW677.70 g/mol
LogP0.17
Rot. Bonds8

About (2S,5R,6R)-6-[[2-[4-[acetyl-(2-aminoacetyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-[4-[acetyl-(2-aminoacetyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54165877) has the molecular formula C31H31N7O9S and a molecular weight of 677.70 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[4-[acetyl-(2-aminoacetyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[[2-[4-[acetyl-(2-aminoacetyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID54165877
Molecular FormulaC31H31N7O9S
Molecular Weight677.70 g/mol
Exact Mass677.19
IUPAC Name(2S,5R,6R)-6-[[2-[4-[acetyl-(2-aminoacetyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)N(C(=O)CN)c1ccc(-c2ncc(C(=O)N(C(=O)C(N)c3ccc(O)cc3)[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C31H31N7O9S/c1-14(39)36(20(41)12-32)17-8-4-16(5-9-17)24-34-13-19(25(42)35-24)26(43)37(27(44)21(33)15-6-10-18(40)11-7-15)22-28(45)38-23(30(46)47)31(2,3)48-29(22)38/h4-11,13,21-23,29,40H,12,32-33H2,1-3H3,(H,46,47)(H,34,35,42)/t21?,22-,23+,29-/m1/s1
InChIKeyORPDEOAVRWCABK-QCHXVNHPSA-N
XLogP0.17
TPSA250.39 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.70
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2S,5R,6R)-6-[[2-[4-[acetyl-(2-aminoacetyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-[4-[acetyl-(2-aminoacetyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[[2-[4-[acetyl-(2-aminoacetyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54165877) is (2S,5R,6R)-6-[[2-[4-[acetyl-(2-aminoacetyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[[2-[4-[acetyl-(2-aminoacetyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[[2-[4-[acetyl-(2-aminoacetyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)N(C(=O)CN)c1ccc(-c2ncc(C(=O)N(C(=O)C(N)c3ccc(O)cc3)[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c(=O)[nH]2)cc1.
What is the InChIKey of (2S,5R,6R)-6-[[2-[4-[acetyl-(2-aminoacetyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ORPDEOAVRWCABK-QCHXVNHPSA-N. The full InChI is InChI=1S/C31H31N7O9S/c1-14(39)36(20(41)12-32)17-8-4-16(5-9-17)24-34-13-19(25(42)35-24)26(43)37(27(44)21(33)15-6-10-18(40)11-7-15)22-28(45)38-23(30(46)47)31(2,3)48-29(22)38/h4-11,13,21-23,29,40H,12,32-33H2,1-3H3,(H,46,47)(H,34,35,42)/t21?,22-,23+,29-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[2-[4-[acetyl-(2-aminoacetyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[2-[4-[acetyl-(2-aminoacetyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 677.70 g/mol, XLogP of 0.17, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[2-[4-[acetyl-(2-aminoacetyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54165877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).