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

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

(4R,5S,6S)-3-[(3R,5R)-1-[(4-aminophenyl)methyl]-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 169433406) has the molecular formula C29H32N4O7S and a molecular weight of 580.66 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3R,5R)-1-[(4-aminophenyl)methyl]-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(4R,5S,6S)-3-[(3R,5R)-1-[(4-aminophenyl)methyl]-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID	169433406
Molecular Formula	C29H32N4O7S
Molecular Weight	580.66 g/mol
Exact Mass	580.20
IUPAC Name	(4R,5S,6S)-3-[(3R,5R)-1-[(4-aminophenyl)methyl]-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3C[C@H](C(=O)Nc4cccc(C(=O)O)c4)N(Cc4ccc(N)cc4)C3)[C@H](C)[C@H]12
InChI	InChI=1S/C29H32N4O7S/c1-14-23-22(15(2)34)27(36)33(23)24(29(39)40)25(14)41-20-11-21(32(13-20)12-16-6-8-18(30)9-7-16)26(35)31-19-5-3-4-17(10-19)28(37)38/h3-10,14-15,20-23,34H,11-13,30H2,1-2H3,(H,31,35)(H,37,38)(H,39,40)/t14-,15-,20-,21-,22-,23-/m1/s1
InChIKey	OZFLVEPRJJVXTA-BFZCCMBPSA-N
XLogP	2.44
TPSA	173.50 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3R,5R)-1-[(4-aminophenyl)methyl]-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-3-[(3R,5R)-1-[(4-aminophenyl)methyl]-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 169433406) is (4R,5S,6S)-3-[(3R,5R)-1-[(4-aminophenyl)methyl]-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-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 (4R,5S,6S)-3-[(3R,5R)-1-[(4-aminophenyl)methyl]-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-3-[(3R,5R)-1-[(4-aminophenyl)methyl]-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-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(S[C@@H]3C[C@H](C(=O)Nc4cccc(C(=O)O)c4)N(Cc4ccc(N)cc4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(3R,5R)-1-[(4-aminophenyl)methyl]-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is OZFLVEPRJJVXTA-BFZCCMBPSA-N. The full InChI is InChI=1S/C29H32N4O7S/c1-14-23-22(15(2)34)27(36)33(23)24(29(39)40)25(14)41-20-11-21(32(13-20)12-16-6-8-18(30)9-7-16)26(35)31-19-5-3-4-17(10-19)28(37)38/h3-10,14-15,20-23,34H,11-13,30H2,1-2H3,(H,31,35)(H,37,38)(H,39,40)/t14-,15-,20-,21-,22-,23-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3R,5R)-1-[(4-aminophenyl)methyl]-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-3-[(3R,5R)-1-[(4-aminophenyl)methyl]-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 580.66 g/mol, XLogP of 2.44, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3R,5R)-1-[(4-aminophenyl)methyl]-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 169433406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).