(4S,5R)-3-[[(3S)-3-(diaminomethylidenecarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H25N5O5 — CID 70651330

IUPAC(4S,5R)-3-[[(3S)-3-(diaminomethylidenecarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)C1C(=O)N2C(C(=O)O)=C(CN3CC[C@H](C(=O)N=C(N)N)C3)[C@H](C)[C@H]12
InChIInChI=1S/C17H25N5O5/c1-7-10(6-21-4-3-9(5-21)14(24)20-17(18)19)13(16(26)27)22-12(7)11(8(2)23)15(22)25/h7-9,11-12,23H,3-6H2,1-2H3,(H,26,27)(H4,18,19,20,24)/t7-,8+,9-,11?,12+/m0/s1
InChIKeyHOYIQOYGJPPCCY-FJJQDPRKSA-N
MW379.42 g/mol
LogP-1.70
Rot. Bonds5

About (4S,5R)-3-[[(3S)-3-(diaminomethylidenecarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R)-3-[[(3S)-3-(diaminomethylidenecarbamoyl)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 70651330) has the molecular formula C17H25N5O5 and a molecular weight of 379.42 g/mol. Its IUPAC name is (4S,5R)-3-[[(3S)-3-(diaminomethylidenecarbamoyl)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 Name(4S,5R)-3-[[(3S)-3-(diaminomethylidenecarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70651330
Molecular FormulaC17H25N5O5
Molecular Weight379.42 g/mol
Exact Mass379.19
IUPAC Name(4S,5R)-3-[[(3S)-3-(diaminomethylidenecarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)C1C(=O)N2C(C(=O)O)=C(CN3CC[C@H](C(=O)N=C(N)N)C3)[C@H](C)[C@H]12
InChIInChI=1S/C17H25N5O5/c1-7-10(6-21-4-3-9(5-21)14(24)20-17(18)19)13(16(26)27)22-12(7)11(8(2)23)15(22)25/h7-9,11-12,23H,3-6H2,1-2H3,(H,26,27)(H4,18,19,20,24)/t7-,8+,9-,11?,12+/m0/s1
InChIKeyHOYIQOYGJPPCCY-FJJQDPRKSA-N
XLogP-1.70
TPSA162.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 5-1.70
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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Related Compounds

(4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54767854
3-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434361
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
6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434348
(4S)-6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434488
(4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54767857
(4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434513
(4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54768018
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577
(4S)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 118473739
(4-nitrobenzoyl) (4S,5R)-3-[[(3S)-3-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 130434356
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 147125320

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[(3S)-3-(diaminomethylidenecarbamoyl)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 (4S,5R)-3-[[(3S)-3-(diaminomethylidenecarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70651330) is (4S,5R)-3-[[(3S)-3-(diaminomethylidenecarbamoyl)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 (4S,5R)-3-[[(3S)-3-(diaminomethylidenecarbamoyl)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 (4S,5R)-3-[[(3S)-3-(diaminomethylidenecarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(CN3CC[C@H](C(=O)N=C(N)N)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R)-3-[[(3S)-3-(diaminomethylidenecarbamoyl)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 HOYIQOYGJPPCCY-FJJQDPRKSA-N. The full InChI is InChI=1S/C17H25N5O5/c1-7-10(6-21-4-3-9(5-21)14(24)20-17(18)19)13(16(26)27)22-12(7)11(8(2)23)15(22)25/h7-9,11-12,23H,3-6H2,1-2H3,(H,26,27)(H4,18,19,20,24)/t7-,8+,9-,11?,12+/m0/s1.
What are the key properties of (4S,5R)-3-[[(3S)-3-(diaminomethylidenecarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R)-3-[[(3S)-3-(diaminomethylidenecarbamoyl)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 379.42 g/mol, XLogP of -1.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[(3S)-3-(diaminomethylidenecarbamoyl)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 70651330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).