3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H27N5O4 — CID 130434362

IUPAC3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC1C(CN2CC[C@H](CN=C(N)N)C2)=C(C(=O)O)N2C(=O)C([C@@H](C)O)C12
InChIInChI=1S/C17H27N5O4/c1-8-11(7-21-4-3-10(6-21)5-20-17(18)19)14(16(25)26)22-13(8)12(9(2)23)15(22)24/h8-10,12-13,23H,3-7H2,1-2H3,(H,25,26)(H4,18,19,20)/t8?,9-,10-,12?,13?/m1/s1
InChIKeyWADXVXBHFWRFJP-QWENMYGYSA-N
MW365.43 g/mol
LogP-1.22
Rot. Bonds6

About 3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 130434362) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID130434362
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Name3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC1C(CN2CC[C@H](CN=C(N)N)C2)=C(C(=O)O)N2C(=O)C([C@@H](C)O)C12
InChIInChI=1S/C17H27N5O4/c1-8-11(7-21-4-3-10(6-21)5-20-17(18)19)14(16(25)26)22-13(8)12(9(2)23)15(22)24/h8-10,12-13,23H,3-7H2,1-2H3,(H,25,26)(H4,18,19,20)/t8?,9-,10-,12?,13?/m1/s1
InChIKeyWADXVXBHFWRFJP-QWENMYGYSA-N
XLogP-1.22
TPSA145.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 130434362) is 3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC1C(CN2CC[C@H](CN=C(N)N)C2)=C(C(=O)O)N2C(=O)C([C@@H](C)O)C12.
What is the InChIKey of 3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is WADXVXBHFWRFJP-QWENMYGYSA-N. The full InChI is InChI=1S/C17H27N5O4/c1-8-11(7-21-4-3-10(6-21)5-20-17(18)19)14(16(25)26)22-13(8)12(9(2)23)15(22)24/h8-10,12-13,23H,3-7H2,1-2H3,(H,25,26)(H4,18,19,20)/t8?,9-,10-,12?,13?/m1/s1.
What are the key properties of 3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of -1.22, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 130434362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).