(7S)-7-[[2-[4-[2-[2-[[4-[2-[[(7S)-2-carboxy-3-[(1-methyltetrazol-5-yl)methylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenoxy]carbonylamino]ethoxy]ethylcarbamoyloxy]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

C56H66N20O19S4 — CID 16738112

About (7S)-7-[[2-[4-[2-[2-[[4-[2-[[(7S)-2-carboxy-3-[(1-methyltetrazol-5-yl)methylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenoxy]carbonylamino]ethoxy]ethylcarbamoyloxy]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

(7S)-7-[[2-[4-[2-[2-[[4-[2-[[(7S)-2-carboxy-3-[(1-methyltetrazol-5-yl)methylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenoxy]carbonylamino]ethoxy]ethylcarbamoyloxy]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (PubChem CID 16738112) has the molecular formula C56H66N20O19S4 and a molecular weight of 1451.53 g/mol. Its IUPAC name is (7S)-7-[[2-[4-[2-[2-[[4-[2-[[(7S)-2-carboxy-3-[(1-methyltetrazol-5-yl)methylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenoxy]carbonylamino]ethoxy]ethylcarbamoyloxy]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-[[2-[4-[2-[2-[[4-[2-[[(7S)-2-carboxy-3-[(1-methyltetrazol-5-yl)methylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenoxy]carbonylamino]ethoxy]ethylcarbamoyloxy]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
• PubChem CID: 16738112
• Molecular Formula: C56H66N20O19S4
• Molecular Weight: 1451.53 g/mol
• Exact Mass: 1450.37
• IUPAC Name: (7S)-7-[[2-[4-[2-[2-[[4-[2-[[(7S)-2-carboxy-3-[(1-methyltetrazol-5-yl)methylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenoxy]carbonylamino]ethoxy]ethylcarbamoyloxy]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@H]2C(=O)N3C(C(=O)O)C(CSc4nnnn4C)CSC23)c2ccc(OC(=O)NCCOCCNC(=O)Oc3ccc(C(NC(=O)N4CCN(CC)C(=O)C4=O)C(=O)N[C@H]4C(=O)N5C(C(=O)O)C(SCc6nnnn6C)CSC45)cc3)cc2)C(=O)C1=O
• InChI: InChI=1S/C56H66N20O19S4/c1-5-71-17-19-73(46(83)44(71)81)52(89)61-34(40(77)59-36-42(79)75-38(50(85)86)29(23-97-48(36)75)24-99-54-64-66-68-70(54)4)27-7-11-30(12-8-27)94-55(91)57-15-21-93-22-16-58-56(92)95-31-13-9-28(10-14-31)35(62-53(90)74-20-18-72(6-2)45(82)47(74)84)41(78)60-37-43(80)76-39(51(87)88)32(25-98-49(37)76)96-26-33-63-65-67-69(33)3/h7-14,29,32,34-39,48-49H,5-6,15-26H2,1-4H3,(H,57,91)(H,58,92)(H,59,77)(H,60,78)(H,61,89)(H,62,90)(H,85,86)(H,87,88)/t29?,32?,34?,35?,36-,37-,38?,39?,48?,49?/m0/s1
• InChIKey: ATZRMRHGHYGDJO-BFJGTYSSSA-N
• XLogP: -3.07
• TPSA: 485.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.53
LogP ≤ 5	-3.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[2-[4-[2-[2-[[4-[2-[[(7S)-2-carboxy-3-[(1-methyltetrazol-5-yl)methylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenoxy]carbonylamino]ethoxy]ethylcarbamoyloxy]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?

The IUPAC name of (7S)-7-[[2-[4-[2-[2-[[4-[2-[[(7S)-2-carboxy-3-[(1-methyltetrazol-5-yl)methylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenoxy]carbonylamino]ethoxy]ethylcarbamoyloxy]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (CID 16738112) is (7S)-7-[[2-[4-[2-[2-[[4-[2-[[(7S)-2-carboxy-3-[(1-methyltetrazol-5-yl)methylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenoxy]carbonylamino]ethoxy]ethylcarbamoyloxy]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.

What is the SMILES notation for (7S)-7-[[2-[4-[2-[2-[[4-[2-[[(7S)-2-carboxy-3-[(1-methyltetrazol-5-yl)methylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenoxy]carbonylamino]ethoxy]ethylcarbamoyloxy]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?

The canonical SMILES for (7S)-7-[[2-[4-[2-[2-[[4-[2-[[(7S)-2-carboxy-3-[(1-methyltetrazol-5-yl)methylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenoxy]carbonylamino]ethoxy]ethylcarbamoyloxy]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@H]2C(=O)N3C(C(=O)O)C(CSc4nnnn4C)CSC23)c2ccc(OC(=O)NCCOCCNC(=O)Oc3ccc(C(NC(=O)N4CCN(CC)C(=O)C4=O)C(=O)N[C@H]4C(=O)N5C(C(=O)O)C(SCc6nnnn6C)CSC45)cc3)cc2)C(=O)C1=O.

What is the InChIKey of (7S)-7-[[2-[4-[2-[2-[[4-[2-[[(7S)-2-carboxy-3-[(1-methyltetrazol-5-yl)methylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenoxy]carbonylamino]ethoxy]ethylcarbamoyloxy]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?

The InChIKey is ATZRMRHGHYGDJO-BFJGTYSSSA-N. The full InChI is InChI=1S/C56H66N20O19S4/c1-5-71-17-19-73(46(83)44(71)81)52(89)61-34(40(77)59-36-42(79)75-38(50(85)86)29(23-97-48(36)75)24-99-54-64-66-68-70(54)4)27-7-11-30(12-8-27)94-55(91)57-15-21-93-22-16-58-56(92)95-31-13-9-28(10-14-31)35(62-53(90)74-20-18-72(6-2)45(82)47(74)84)41(78)60-37-43(80)76-39(51(87)88)32(25-98-49(37)76)96-26-33-63-65-67-69(33)3/h7-14,29,32,34-39,48-49H,5-6,15-26H2,1-4H3,(H,57,91)(H,58,92)(H,59,77)(H,60,78)(H,61,89)(H,62,90)(H,85,86)(H,87,88)/t29?,32?,34?,35?,36-,37-,38?,39?,48?,49?/m0/s1.

What are the key properties of (7S)-7-[[2-[4-[2-[2-[[4-[2-[[(7S)-2-carboxy-3-[(1-methyltetrazol-5-yl)methylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenoxy]carbonylamino]ethoxy]ethylcarbamoyloxy]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?

(7S)-7-[[2-[4-[2-[2-[[4-[2-[[(7S)-2-carboxy-3-[(1-methyltetrazol-5-yl)methylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenoxy]carbonylamino]ethoxy]ethylcarbamoyloxy]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid has a molecular weight of 1451.53 g/mol, XLogP of -3.07, 26 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[[2-[4-[2-[2-[[4-[2-[[(7S)-2-carboxy-3-[(1-methyltetrazol-5-yl)methylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenoxy]carbonylamino]ethoxy]ethylcarbamoyloxy]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is sourced from PubChem (CID 16738112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).