(2S,5R,6R)-6-[[2-[4-[acetyl-[(2S)-2-aminopropanoyl]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

C32H33N7O9S — CID 54161551

IUPAC(2S,5R,6R)-6-[[2-[4-[acetyl-[(2S)-2-aminopropanoyl]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)[C@H](C)N)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/C32H33N7O9S/c1-14(33)26(43)37(15(2)40)18-9-5-17(6-10-18)24-35-13-20(25(42)36-24)27(44)38(28(45)21(34)16-7-11-19(41)12-8-16)22-29(46)39-23(31(47)48)32(3,4)49-30(22)39/h5-14,21-23,30,41H,33-34H2,1-4H3,(H,47,48)(H,35,36,42)/t14-,21?,22+,23-,30+/m0/s1
InChIKeyOOTLHQZRZGKCFN-BTSDWOEASA-N
MW691.72 g/mol
LogP0.55
Rot. Bonds8

About (2S,5R,6R)-6-[[2-[4-[acetyl-[(2S)-2-aminopropanoyl]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-[(2S)-2-aminopropanoyl]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 54161551) has the molecular formula C32H33N7O9S and a molecular weight of 691.72 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[4-[acetyl-[(2S)-2-aminopropanoyl]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-[(2S)-2-aminopropanoyl]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 CID54161551
Molecular FormulaC32H33N7O9S
Molecular Weight691.72 g/mol
Exact Mass691.21
IUPAC Name(2S,5R,6R)-6-[[2-[4-[acetyl-[(2S)-2-aminopropanoyl]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)[C@H](C)N)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/C32H33N7O9S/c1-14(33)26(43)37(15(2)40)18-9-5-17(6-10-18)24-35-13-20(25(42)36-24)27(44)38(28(45)21(34)16-7-11-19(41)12-8-16)22-29(46)39-23(31(47)48)32(3,4)49-30(22)39/h5-14,21-23,30,41H,33-34H2,1-4H3,(H,47,48)(H,35,36,42)/t14-,21?,22+,23-,30+/m0/s1
InChIKeyOOTLHQZRZGKCFN-BTSDWOEASA-N
XLogP0.55
TPSA250.39 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.72
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2S,5R,6R)-6-[[2-[4-[acetyl-[(2S)-2-aminopropanoyl]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-[(2S)-2-aminopropanoyl]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-[(2S)-2-aminopropanoyl]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 54161551) is (2S,5R,6R)-6-[[2-[4-[acetyl-[(2S)-2-aminopropanoyl]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-[(2S)-2-aminopropanoyl]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-[(2S)-2-aminopropanoyl]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)[C@H](C)N)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-[(2S)-2-aminopropanoyl]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 OOTLHQZRZGKCFN-BTSDWOEASA-N. The full InChI is InChI=1S/C32H33N7O9S/c1-14(33)26(43)37(15(2)40)18-9-5-17(6-10-18)24-35-13-20(25(42)36-24)27(44)38(28(45)21(34)16-7-11-19(41)12-8-16)22-29(46)39-23(31(47)48)32(3,4)49-30(22)39/h5-14,21-23,30,41H,33-34H2,1-4H3,(H,47,48)(H,35,36,42)/t14-,21?,22+,23-,30+/m0/s1.
What are the key properties of (2S,5R,6R)-6-[[2-[4-[acetyl-[(2S)-2-aminopropanoyl]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-[(2S)-2-aminopropanoyl]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 691.72 g/mol, XLogP of 0.55, 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-[(2S)-2-aminopropanoyl]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 54161551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).