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

C37H40ClN3O7 — CID 146620515

IUPAC(4S,5R,6S)-3-[[(2R)-2-[[[2-chloro-3,4-bis(phenylmethoxy)benzoyl]amino]methyl]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)[C@H]1C(=O)N2C(C(=O)O)=C(CN3CCC[C@@H]3CNC(=O)c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3Cl)[C@H](C)[C@H]12
InChIInChI=1S/C37H40ClN3O7/c1-22-28(33(37(45)46)41-32(22)30(23(2)42)36(41)44)19-40-17-9-14-26(40)18-39-35(43)27-15-16-29(47-20-24-10-5-3-6-11-24)34(31(27)38)48-21-25-12-7-4-8-13-25/h3-8,10-13,15-16,22-23,26,30,32,42H,9,14,17-21H2,1-2H3,(H,39,43)(H,45,46)/t22-,23+,26+,30+,32+/m0/s1
InChIKeyQKQFNMSBJDVOFQ-AWODVXFESA-N
MW674.19 g/mol
LogP4.89
Rot. Bonds13

About (4S,5R,6S)-3-[[(2R)-2-[[[2-chloro-3,4-bis(phenylmethoxy)benzoyl]amino]methyl]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,6S)-3-[[(2R)-2-[[[2-chloro-3,4-bis(phenylmethoxy)benzoyl]amino]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 146620515) has the molecular formula C37H40ClN3O7 and a molecular weight of 674.19 g/mol. Its IUPAC name is (4S,5R,6S)-3-[[(2R)-2-[[[2-chloro-3,4-bis(phenylmethoxy)benzoyl]amino]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 Name(4S,5R,6S)-3-[[(2R)-2-[[[2-chloro-3,4-bis(phenylmethoxy)benzoyl]amino]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 CID146620515
Molecular FormulaC37H40ClN3O7
Molecular Weight674.19 g/mol
Exact Mass673.26
IUPAC Name(4S,5R,6S)-3-[[(2R)-2-[[[2-chloro-3,4-bis(phenylmethoxy)benzoyl]amino]methyl]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)[C@H]1C(=O)N2C(C(=O)O)=C(CN3CCC[C@@H]3CNC(=O)c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3Cl)[C@H](C)[C@H]12
InChIInChI=1S/C37H40ClN3O7/c1-22-28(33(37(45)46)41-32(22)30(23(2)42)36(41)44)19-40-17-9-14-26(40)18-39-35(43)27-15-16-29(47-20-24-10-5-3-6-11-24)34(31(27)38)48-21-25-12-7-4-8-13-25/h3-8,10-13,15-16,22-23,26,30,32,42H,9,14,17-21H2,1-2H3,(H,39,43)(H,45,46)/t22-,23+,26+,30+,32+/m0/s1
InChIKeyQKQFNMSBJDVOFQ-AWODVXFESA-N
XLogP4.89
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.19
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,5R,6S)-3-[[(2R)-2-[[[2-chloro-3,4-bis(phenylmethoxy)benzoyl]amino]methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(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,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 142494063
(4S,5R,6S)-3-(dibenzofuran-1-yloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 163764983
N-[(1-benzylpiperidin-2-yl)methyl]-2-methoxybenzamide
CID 47082197
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 58374002
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CID 14517235
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 8839794
(4-nitrobenzoyl) (4S,5R,6R)-3-[[3-[3-[2-chloro-3,4-bis(phenylmethoxy)phenyl]propanoyl]azetidin-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 157467898
3-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide
CID 119888709
(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
N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 20544751
methyl (4R,5S,6S)-3-(1-benzylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58266296

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[[(2R)-2-[[[2-chloro-3,4-bis(phenylmethoxy)benzoyl]amino]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 (4S,5R,6S)-3-[[(2R)-2-[[[2-chloro-3,4-bis(phenylmethoxy)benzoyl]amino]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 146620515) is (4S,5R,6S)-3-[[(2R)-2-[[[2-chloro-3,4-bis(phenylmethoxy)benzoyl]amino]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 (4S,5R,6S)-3-[[(2R)-2-[[[2-chloro-3,4-bis(phenylmethoxy)benzoyl]amino]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 (4S,5R,6S)-3-[[(2R)-2-[[[2-chloro-3,4-bis(phenylmethoxy)benzoyl]amino]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 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3CCC[C@@H]3CNC(=O)c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3Cl)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R,6S)-3-[[(2R)-2-[[[2-chloro-3,4-bis(phenylmethoxy)benzoyl]amino]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 QKQFNMSBJDVOFQ-AWODVXFESA-N. The full InChI is InChI=1S/C37H40ClN3O7/c1-22-28(33(37(45)46)41-32(22)30(23(2)42)36(41)44)19-40-17-9-14-26(40)18-39-35(43)27-15-16-29(47-20-24-10-5-3-6-11-24)34(31(27)38)48-21-25-12-7-4-8-13-25/h3-8,10-13,15-16,22-23,26,30,32,42H,9,14,17-21H2,1-2H3,(H,39,43)(H,45,46)/t22-,23+,26+,30+,32+/m0/s1.
What are the key properties of (4S,5R,6S)-3-[[(2R)-2-[[[2-chloro-3,4-bis(phenylmethoxy)benzoyl]amino]methyl]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,6S)-3-[[(2R)-2-[[[2-chloro-3,4-bis(phenylmethoxy)benzoyl]amino]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 674.19 g/mol, XLogP of 4.89, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-[[(2R)-2-[[[2-chloro-3,4-bis(phenylmethoxy)benzoyl]amino]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 146620515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).