[(5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate

C18H29N3O6S — CID 70276668

IUPAC[(5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(OC(=O)O)=C(S[C@@H]3CN[C@H](C(CCN)CCO)C3)C[C@H]12
InChIInChI=1S/C18H29N3O6S/c1-9(23)15-13-7-14(17(27-18(25)26)21(13)16(15)24)28-11-6-12(20-8-11)10(2-4-19)3-5-22/h9-13,15,20,22-23H,2-8,19H2,1H3,(H,25,26)/t9-,10?,11+,12+,13-,15-/m1/s1
InChIKeyYIWQYUVDRKKCRJ-FNVRCKEGSA-N
MW415.51 g/mol
LogP0.27
Rot. Bonds9

About [(5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate

[(5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (PubChem CID 70276668) has the molecular formula C18H29N3O6S and a molecular weight of 415.51 g/mol. Its IUPAC name is [(5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
PubChem CID70276668
Molecular FormulaC18H29N3O6S
Molecular Weight415.51 g/mol
Exact Mass415.18
IUPAC Name[(5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(OC(=O)O)=C(S[C@@H]3CN[C@H](C(CCN)CCO)C3)C[C@H]12
InChIInChI=1S/C18H29N3O6S/c1-9(23)15-13-7-14(17(27-18(25)26)21(13)16(15)24)28-11-6-12(20-8-11)10(2-4-19)3-5-22/h9-13,15,20,22-23H,2-8,19H2,1H3,(H,25,26)/t9-,10?,11+,12+,13-,15-/m1/s1
InChIKeyYIWQYUVDRKKCRJ-FNVRCKEGSA-N
XLogP0.27
TPSA145.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [(5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate with MolForge

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Related Compounds

[(4R,5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
CID 70277927
[(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(1R)-1-methoxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
CID 70276545
[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
CID 67750294
[(5R)-6-(1-hydroxyethyl)-3-[5-(1-methylpiperazin-1-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
CID 67792681
(5R)-3-(5-carbamoylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67794170
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-[(E)-(2-oxoazetidin-3-ylidene)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67917742
(5R,6S)-3-[(3S,5S)-5-[3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57257247
(5R,6S)-3-[(3S,5S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22842660
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14124559
(4R,5S,6S)-3-[(3S,5R)-5-(1-aminopropan-2-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70277914
(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787715
(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?
The IUPAC name of [(5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (CID 70276668) is [(5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.
What is the SMILES notation for [(5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?
The canonical SMILES for [(5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is C[C@@H](O)[C@H]1C(=O)N2C(OC(=O)O)=C(S[C@@H]3CN[C@H](C(CCN)CCO)C3)C[C@H]12.
What is the InChIKey of [(5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?
The InChIKey is YIWQYUVDRKKCRJ-FNVRCKEGSA-N. The full InChI is InChI=1S/C18H29N3O6S/c1-9(23)15-13-7-14(17(27-18(25)26)21(13)16(15)24)28-11-6-12(20-8-11)10(2-4-19)3-5-22/h9-13,15,20,22-23H,2-8,19H2,1H3,(H,25,26)/t9-,10?,11+,12+,13-,15-/m1/s1.
What are the key properties of [(5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?
[(5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate has a molecular weight of 415.51 g/mol, XLogP of 0.27, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 70276668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).