(5R,6R)-3-[4-(benzylamino)-4-oxobutyl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C27H29N3O7S2 — CID 154442662

IUPAC(5R,6R)-3-[4-(benzylamino)-4-oxobutyl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCCC(=O)NCc3ccccc3)S[C@]12Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H29N3O7S2/c1-2-20(31)22-24(33)29-23(25(34)35)26(38-14-6-9-21(32)28-16-18-7-4-3-5-8-18)39-27(22,29)15-17-10-12-19(13-11-17)30(36)37/h3-5,7-8,10-13,20,22,31H,2,6,9,14-16H2,1H3,(H,28,32)(H,34,35)/t20-,22+,27+/m0/s1
InChIKeyQGHYJYYXSHTKQX-ZVUIFXONSA-N
MW571.68 g/mol
LogP3.89
Rot. Bonds13

About (5R,6R)-3-[4-(benzylamino)-4-oxobutyl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-[4-(benzylamino)-4-oxobutyl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 154442662) has the molecular formula C27H29N3O7S2 and a molecular weight of 571.68 g/mol. Its IUPAC name is (5R,6R)-3-[4-(benzylamino)-4-oxobutyl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-[4-(benzylamino)-4-oxobutyl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID154442662
Molecular FormulaC27H29N3O7S2
Molecular Weight571.68 g/mol
Exact Mass571.14
IUPAC Name(5R,6R)-3-[4-(benzylamino)-4-oxobutyl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCCC(=O)NCc3ccccc3)S[C@]12Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H29N3O7S2/c1-2-20(31)22-24(33)29-23(25(34)35)26(38-14-6-9-21(32)28-16-18-7-4-3-5-8-18)39-27(22,29)15-17-10-12-19(13-11-17)30(36)37/h3-5,7-8,10-13,20,22,31H,2,6,9,14-16H2,1H3,(H,28,32)(H,34,35)/t20-,22+,27+/m0/s1
InChIKeyQGHYJYYXSHTKQX-ZVUIFXONSA-N
XLogP3.89
TPSA150.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-[4-(benzylamino)-4-oxobutyl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-3-[4-(benzylamino)-4-oxobutyl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 154442662) is (5R,6R)-3-[4-(benzylamino)-4-oxobutyl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-3-[4-(benzylamino)-4-oxobutyl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-3-[4-(benzylamino)-4-oxobutyl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCCC(=O)NCc3ccccc3)S[C@]12Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5R,6R)-3-[4-(benzylamino)-4-oxobutyl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is QGHYJYYXSHTKQX-ZVUIFXONSA-N. The full InChI is InChI=1S/C27H29N3O7S2/c1-2-20(31)22-24(33)29-23(25(34)35)26(38-14-6-9-21(32)28-16-18-7-4-3-5-8-18)39-27(22,29)15-17-10-12-19(13-11-17)30(36)37/h3-5,7-8,10-13,20,22,31H,2,6,9,14-16H2,1H3,(H,28,32)(H,34,35)/t20-,22+,27+/m0/s1.
What are the key properties of (5R,6R)-3-[4-(benzylamino)-4-oxobutyl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-3-[4-(benzylamino)-4-oxobutyl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 571.68 g/mol, XLogP of 3.89, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-[4-(benzylamino)-4-oxobutyl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 154442662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).