(7S)-7-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(2S,6R)-6-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S)-2-amino-5-(hydroxyamino)pentanoic acid

C115H147ClN16O33S — CID 161014670

About (7S)-7-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(2S,6R)-6-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S)-2-amino-5-(hydroxyamino)pentanoic acid

(7S)-7-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(2S,6R)-6-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S)-2-amino-5-(hydroxyamino)pentanoic acid (PubChem CID 161014670) has the molecular formula C115H147ClN16O33S and a molecular weight of 2349.04 g/mol. Its IUPAC name is (7S)-7-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(2S,6R)-6-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S)-2-amino-5-(hydroxyamino)pentanoic acid.

Molecular Properties

• Compound Name: (7S)-7-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(2S,6R)-6-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S)-2-amino-5-(hydroxyamino)pentanoic acid
• PubChem CID: 161014670
• Molecular Formula: C115H147ClN16O33S
• Molecular Weight: 2349.04 g/mol
• Exact Mass: 2346.97
• IUPAC Name: (7S)-7-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(2S,6R)-6-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S)-2-amino-5-(hydroxyamino)pentanoic acid
• SMILES: CC(=O)Oc1cccc(C(=O)NCCCN(CCCCNC(=O)c2cccc(C)c2C)C(=O)CCC(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)C[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CCC23)c2ccccc2)c1OC(C)=O.CC(=O)Oc1cccc(C(=O)NCCCN(CCCCNC(=O)c2cccc(C)c2C)C(=O)CCC(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)C[C@@H](C(=O)N[C@@H]2C(=O)N3C2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)c1OC(C)=O.N[C@@H](CCCNO)C(=O)O
• InChI: InChI=1S/C55H66ClN7O15.C55H69N7O15S.C5H12N2O3/c1-32-15-11-18-38(33(32)2)51(70)57-26-9-10-28-61(29-14-27-58-52(71)39-19-12-21-45(77-35(4)65)50(39)78-36(5)66)47(69)25-24-46(68)59-42(20-13-30-62(76)34(3)64)44(67)31-40(37-16-7-6-8-17-37)53(72)60-48-43-23-22-41(56)49(55(74)75)63(43)54(48)73;1-32-17-13-20-38(33(32)2)49(69)56-26-11-12-28-60(29-16-27-57-50(70)39-21-14-23-43(76-35(4)64)47(39)77-36(5)65)45(68)25-24-44(67)58-41(22-15-30-61(75)34(3)63)42(66)31-40(37-18-9-8-10-19-37)51(71)59-46-52(72)62-48(54(73)74)55(6,7)78-53(46)62;6-4(5(8)9)2-1-3-7-10/h6-8,11-12,15-19,21,40,42-43,48,76H,9-10,13-14,20,22-31H2,1-5H3,(H,57,70)(H,58,71)(H,59,68)(H,60,72)(H,74,75);8-10,13-14,17-21,23,40-41,46,48,53,75H,11-12,15-16,22,24-31H2,1-7H3,(H,56,69)(H,57,70)(H,58,67)(H,59,71)(H,73,74);4,7,10H,1-3,6H2,(H,8,9)/t40-,42+,43?,48+;40-,41+,46-,48+,53?;4-/m110/s1
• InChIKey: TXOLUXMPQMSHJE-DMFYNNHGSA-N
• XLogP: 7.49
• TPSA: 704.64 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 61
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2349.04
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(2S,6R)-6-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S)-2-amino-5-(hydroxyamino)pentanoic acid?

The IUPAC name of (7S)-7-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(2S,6R)-6-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S)-2-amino-5-(hydroxyamino)pentanoic acid (CID 161014670) is (7S)-7-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(2S,6R)-6-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S)-2-amino-5-(hydroxyamino)pentanoic acid.

What is the SMILES notation for (7S)-7-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(2S,6R)-6-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S)-2-amino-5-(hydroxyamino)pentanoic acid?

The canonical SMILES for (7S)-7-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(2S,6R)-6-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S)-2-amino-5-(hydroxyamino)pentanoic acid is CC(=O)Oc1cccc(C(=O)NCCCN(CCCCNC(=O)c2cccc(C)c2C)C(=O)CCC(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)C[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CCC23)c2ccccc2)c1OC(C)=O.CC(=O)Oc1cccc(C(=O)NCCCN(CCCCNC(=O)c2cccc(C)c2C)C(=O)CCC(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)C[C@@H](C(=O)N[C@@H]2C(=O)N3C2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)c1OC(C)=O.N[C@@H](CCCNO)C(=O)O.

What is the InChIKey of (7S)-7-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(2S,6R)-6-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S)-2-amino-5-(hydroxyamino)pentanoic acid?

The InChIKey is TXOLUXMPQMSHJE-DMFYNNHGSA-N. The full InChI is InChI=1S/C55H66ClN7O15.C55H69N7O15S.C5H12N2O3/c1-32-15-11-18-38(33(32)2)51(70)57-26-9-10-28-61(29-14-27-58-52(71)39-19-12-21-45(77-35(4)65)50(39)78-36(5)66)47(69)25-24-46(68)59-42(20-13-30-62(76)34(3)64)44(67)31-40(37-16-7-6-8-17-37)53(72)60-48-43-23-22-41(56)49(55(74)75)63(43)54(48)73;1-32-17-13-20-38(33(32)2)49(69)56-26-11-12-28-60(29-16-27-57-50(70)39-21-14-23-43(76-35(4)64)47(39)77-36(5)65)45(68)25-24-44(67)58-41(22-15-30-61(75)34(3)63)42(66)31-40(37-18-9-8-10-19-37)51(71)59-46-52(72)62-48(54(73)74)55(6,7)78-53(46)62;6-4(5(8)9)2-1-3-7-10/h6-8,11-12,15-19,21,40,42-43,48,76H,9-10,13-14,20,22-31H2,1-5H3,(H,57,70)(H,58,71)(H,59,68)(H,60,72)(H,74,75);8-10,13-14,17-21,23,40-41,46,48,53,75H,11-12,15-16,22,24-31H2,1-7H3,(H,56,69)(H,57,70)(H,58,67)(H,59,71)(H,73,74);4,7,10H,1-3,6H2,(H,8,9)/t40-,42+,43?,48+;40-,41+,46-,48+,53?;4-/m110/s1.

What are the key properties of (7S)-7-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(2S,6R)-6-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S)-2-amino-5-(hydroxyamino)pentanoic acid?

(7S)-7-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(2S,6R)-6-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S)-2-amino-5-(hydroxyamino)pentanoic acid has a molecular weight of 2349.04 g/mol, XLogP of 7.49, 61 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(2S,6R)-6-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S)-2-amino-5-(hydroxyamino)pentanoic acid is sourced from PubChem (CID 161014670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).