(4R,5S,6R)-4-methyl-7-oxo-3-[(3S)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C27H35N11O5S — CID 155118301

IUPAC(4R,5S,6R)-4-methyl-7-oxo-3-[(3S)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CNC(C(=O)N4CCC(Nc5ncccn5)CC4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C27H35N11O5S/c1-14-21-20(15(2)32-19(39)12-37-13-31-34-35-37)25(41)38(21)22(26(42)43)23(14)44-17-10-18(30-11-17)24(40)36-8-4-16(5-9-36)33-27-28-6-3-7-29-27/h3,6-7,13-18,20-21,30H,4-5,8-12H2,1-2H3,(H,32,39)(H,42,43)(H,28,29,33)/t14-,15-,17+,18?,20-,21-/m1/s1
InChIKeyYUOFMWPQMOGDCA-HKFWYMNTSA-N
MW625.72 g/mol
LogP-0.69
Rot. Bonds10

About (4R,5S,6R)-4-methyl-7-oxo-3-[(3S)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-4-methyl-7-oxo-3-[(3S)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155118301) has the molecular formula C27H35N11O5S and a molecular weight of 625.72 g/mol. Its IUPAC name is (4R,5S,6R)-4-methyl-7-oxo-3-[(3S)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6R)-4-methyl-7-oxo-3-[(3S)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID155118301
Molecular FormulaC27H35N11O5S
Molecular Weight625.72 g/mol
Exact Mass625.25
IUPAC Name(4R,5S,6R)-4-methyl-7-oxo-3-[(3S)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CNC(C(=O)N4CCC(Nc5ncccn5)CC4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C27H35N11O5S/c1-14-21-20(15(2)32-19(39)12-37-13-31-34-35-37)25(41)38(21)22(26(42)43)23(14)44-17-10-18(30-11-17)24(40)36-8-4-16(5-9-36)33-27-28-6-3-7-29-27/h3,6-7,13-18,20-21,30H,4-5,8-12H2,1-2H3,(H,32,39)(H,42,43)(H,28,29,33)/t14-,15-,17+,18?,20-,21-/m1/s1
InChIKeyYUOFMWPQMOGDCA-HKFWYMNTSA-N
XLogP-0.69
TPSA200.46 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (4R,5S,6R)-4-methyl-7-oxo-3-[(3S)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-4-methyl-7-oxo-3-[(3S)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6R)-4-methyl-7-oxo-3-[(3S)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155118301) is (4R,5S,6R)-4-methyl-7-oxo-3-[(3S)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6R)-4-methyl-7-oxo-3-[(3S)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6R)-4-methyl-7-oxo-3-[(3S)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CNC(C(=O)N4CCC(Nc5ncccn5)CC4)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6R)-4-methyl-7-oxo-3-[(3S)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is YUOFMWPQMOGDCA-HKFWYMNTSA-N. The full InChI is InChI=1S/C27H35N11O5S/c1-14-21-20(15(2)32-19(39)12-37-13-31-34-35-37)25(41)38(21)22(26(42)43)23(14)44-17-10-18(30-11-17)24(40)36-8-4-16(5-9-36)33-27-28-6-3-7-29-27/h3,6-7,13-18,20-21,30H,4-5,8-12H2,1-2H3,(H,32,39)(H,42,43)(H,28,29,33)/t14-,15-,17+,18?,20-,21-/m1/s1.
What are the key properties of (4R,5S,6R)-4-methyl-7-oxo-3-[(3S)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6R)-4-methyl-7-oxo-3-[(3S)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 625.72 g/mol, XLogP of -0.69, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-4-methyl-7-oxo-3-[(3S)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155118301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).