(7S)-7-[[2-[4-[2-[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]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

C58H70N20O20S4 — CID 16735650

About (7S)-7-[[2-[4-[2-[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]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-[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]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 16735650) has the molecular formula C58H70N20O20S4 and a molecular weight of 1495.59 g/mol. Its IUPAC name is (7S)-7-[[2-[4-[2-[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]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-[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]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: 16735650
• Molecular Formula: C58H70N20O20S4
• Molecular Weight: 1495.59 g/mol
• Exact Mass: 1494.40
• IUPAC Name: (7S)-7-[[2-[4-[2-[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]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)NCCOCCOCCNC(=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/C58H70N20O20S4/c1-5-73-17-19-75(48(85)46(73)83)54(91)63-36(42(79)61-38-44(81)77-40(52(87)88)31(25-100-50(38)77)26-102-56-66-68-70-72(56)4)29-7-11-32(12-8-29)97-57(93)59-15-21-95-23-24-96-22-16-60-58(94)98-33-13-9-30(10-14-33)37(64-55(92)76-20-18-74(6-2)47(84)49(76)86)43(80)62-39-45(82)78-41(53(89)90)34(27-101-51(39)78)99-28-35-65-67-69-71(35)3/h7-14,31,34,36-41,50-51H,5-6,15-28H2,1-4H3,(H,59,93)(H,60,94)(H,61,79)(H,62,80)(H,63,91)(H,64,92)(H,87,88)(H,89,90)/t31?,34?,36?,37?,38-,39-,40?,41?,50?,51?/m0/s1
• InChIKey: ZPKGNMKIJAXGSG-LZFTWYMLSA-N
• XLogP: -3.06
• TPSA: 495.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.59
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

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-[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]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-[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]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 16735650) is (7S)-7-[[2-[4-[2-[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]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-[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]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-[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]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)NCCOCCOCCNC(=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-[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]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 ZPKGNMKIJAXGSG-LZFTWYMLSA-N. The full InChI is InChI=1S/C58H70N20O20S4/c1-5-73-17-19-75(48(85)46(73)83)54(91)63-36(42(79)61-38-44(81)77-40(52(87)88)31(25-100-50(38)77)26-102-56-66-68-70-72(56)4)29-7-11-32(12-8-29)97-57(93)59-15-21-95-23-24-96-22-16-60-58(94)98-33-13-9-30(10-14-33)37(64-55(92)76-20-18-74(6-2)47(84)49(76)86)43(80)62-39-45(82)78-41(53(89)90)34(27-101-51(39)78)99-28-35-65-67-69-71(35)3/h7-14,31,34,36-41,50-51H,5-6,15-28H2,1-4H3,(H,59,93)(H,60,94)(H,61,79)(H,62,80)(H,63,91)(H,64,92)(H,87,88)(H,89,90)/t31?,34?,36?,37?,38-,39-,40?,41?,50?,51?/m0/s1.

What are the key properties of (7S)-7-[[2-[4-[2-[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]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-[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]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 1495.59 g/mol, XLogP of -3.06, 29 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[[2-[4-[2-[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]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 16735650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).