(4R,5S,6R)-3-[(3S,5S)-5-(2,7-diazaspiro[4.4]nonane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C25H35N9O5S — CID 170349119

IUPAC(4R,5S,6R)-3-[(3S,5S)-5-(2,7-diazaspiro[4.4]nonane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC5(CCNC5)C4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C25H35N9O5S/c1-13-19-18(14(2)29-17(35)9-33-12-28-30-31-33)23(37)34(19)20(24(38)39)21(13)40-15-7-16(27-8-15)22(36)32-6-4-25(11-32)3-5-26-10-25/h12-16,18-19,26-27H,3-11H2,1-2H3,(H,29,35)(H,38,39)/t13-,14?,15+,16+,18-,19-,25?/m1/s1
InChIKeyNHZGLGPFMNEALR-ZHPDBKSKSA-N
MW573.68 g/mol
LogP-1.37
Rot. Bonds8

About (4R,5S,6R)-3-[(3S,5S)-5-(2,7-diazaspiro[4.4]nonane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-3-[(3S,5S)-5-(2,7-diazaspiro[4.4]nonane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170349119) has the molecular formula C25H35N9O5S and a molecular weight of 573.68 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-(2,7-diazaspiro[4.4]nonane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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)-3-[(3S,5S)-5-(2,7-diazaspiro[4.4]nonane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID170349119
Molecular FormulaC25H35N9O5S
Molecular Weight573.68 g/mol
Exact Mass573.25
IUPAC Name(4R,5S,6R)-3-[(3S,5S)-5-(2,7-diazaspiro[4.4]nonane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC5(CCNC5)C4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C25H35N9O5S/c1-13-19-18(14(2)29-17(35)9-33-12-28-30-31-33)23(37)34(19)20(24(38)39)21(13)40-15-7-16(27-8-15)22(36)32-6-4-25(11-32)3-5-26-10-25/h12-16,18-19,26-27H,3-11H2,1-2H3,(H,29,35)(H,38,39)/t13-,14?,15+,16+,18-,19-,25?/m1/s1
InChIKeyNHZGLGPFMNEALR-ZHPDBKSKSA-N
XLogP-1.37
TPSA174.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (4R,5S,6R)-3-[(3S,5S)-5-(2,7-diazaspiro[4.4]nonane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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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Related Compounds

(4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-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 164517466
(4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-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 155118082
5-[(4S)-4-[[(4R,5S,6R)-2-carboxy-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 155117673
(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2R,4R)-4-aminopyrrolidine-2-carbonyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155118128
(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155117561
(4R,5S,6R)-3-[(3S,5S)-5-(7-amino-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155118306
(4R,5S,6R)-3-[(3S,5S)-5-[3-amino-3-(cyanomethyl)azetidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349276
(4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(4-pyrrolidin-3-ylpiperazine-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 170349040
(4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349064
(4R,5S,6R)-3-[(3S,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170348946
(4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155118049
(4R,5S,6R)-3-[(3S,5S)-5-[4-(3-aminopropanoyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349266

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-(2,7-diazaspiro[4.4]nonane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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)-3-[(3S,5S)-5-(2,7-diazaspiro[4.4]nonane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170349119) is (4R,5S,6R)-3-[(3S,5S)-5-(2,7-diazaspiro[4.4]nonane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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)-3-[(3S,5S)-5-(2,7-diazaspiro[4.4]nonane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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)-3-[(3S,5S)-5-(2,7-diazaspiro[4.4]nonane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC5(CCNC5)C4)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6R)-3-[(3S,5S)-5-(2,7-diazaspiro[4.4]nonane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NHZGLGPFMNEALR-ZHPDBKSKSA-N. The full InChI is InChI=1S/C25H35N9O5S/c1-13-19-18(14(2)29-17(35)9-33-12-28-30-31-33)23(37)34(19)20(24(38)39)21(13)40-15-7-16(27-8-15)22(36)32-6-4-25(11-32)3-5-26-10-25/h12-16,18-19,26-27H,3-11H2,1-2H3,(H,29,35)(H,38,39)/t13-,14?,15+,16+,18-,19-,25?/m1/s1.
What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-(2,7-diazaspiro[4.4]nonane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6R)-3-[(3S,5S)-5-(2,7-diazaspiro[4.4]nonane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 573.68 g/mol, XLogP of -1.37, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-3-[(3S,5S)-5-(2,7-diazaspiro[4.4]nonane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170349119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).