(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C38H44N6O14S — CID 22851507

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22851507) has the molecular formula C38H44N6O14S and a molecular weight of 840.86 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 22851507
• Molecular Formula: C38H44N6O14S
• Molecular Weight: 840.86 g/mol
• Exact Mass: 840.26
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-3-yl]sulfanyl-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)N4CCCN(CCOC(=O)OCc5ccc([N+](=O)[O-])cc5)CC4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C38H44N6O14S/c1-22-31-30(23(2)45)35(47)42(31)32(36(48)49)33(22)59-28-18-29(41(19-28)37(50)57-20-24-4-8-26(9-5-24)43(52)53)34(46)40-13-3-12-39(14-15-40)16-17-56-38(51)58-21-25-6-10-27(11-7-25)44(54)55/h4-11,22-23,28-31,45H,3,12-21H2,1-2H3,(H,48,49)/t22-,23-,28+,29+,30-,31-/m1/s1
• InChIKey: CMNKCMILMYUVEX-GRTHXMMPSA-N
• XLogP: 3.36
• TPSA: 252.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.86
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22851507) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-3-yl]sulfanyl-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)N4CCCN(CCOC(=O)OCc5ccc([N+](=O)[O-])cc5)CC4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is CMNKCMILMYUVEX-GRTHXMMPSA-N. The full InChI is InChI=1S/C38H44N6O14S/c1-22-31-30(23(2)45)35(47)42(31)32(36(48)49)33(22)59-28-18-29(41(19-28)37(50)57-20-24-4-8-26(9-5-24)43(52)53)34(46)40-13-3-12-39(14-15-40)16-17-56-38(51)58-21-25-6-10-27(11-7-25)44(54)55/h4-11,22-23,28-31,45H,3,12-21H2,1-2H3,(H,48,49)/t22-,23-,28+,29+,30-,31-/m1/s1.

What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 840.86 g/mol, XLogP of 3.36, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22851507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).