3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[(4R)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]azepane-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

C50H51ClN6O11S2 — CID 175862065

About 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[(4R)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]azepane-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[(4R)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]azepane-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 175862065) has the molecular formula C50H51ClN6O11S2 and a molecular weight of 1011.58 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[(4R)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]azepane-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[(4R)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]azepane-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 175862065
• Molecular Formula: C50H51ClN6O11S2
• Molecular Weight: 1011.58 g/mol
• Exact Mass: 1010.27
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[(4R)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]azepane-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: CC1(C)C[C@@H](Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CCN1S(=O)(=O)Cc1cccc(NC(=O)N2CCC[C@@H](c3ccc4c5c(cccc35)N(C3CCC(=O)NC3=O)C4=O)CC2)c1
• InChI: InChI=1S/C50H51ClN6O11S2/c1-50(2)25-33(52-32-11-4-8-30(24-32)44-42(51)43(68-26-40(59)60)45(69-44)48(63)64)19-22-56(50)70(66,67)27-28-7-3-10-31(23-28)53-49(65)55-20-6-9-29(18-21-55)34-14-15-36-41-35(34)12-5-13-37(41)57(47(36)62)38-16-17-39(58)54-46(38)61/h3-5,7-8,10-15,23-24,29,33,38,52H,6,9,16-22,25-27H2,1-2H3,(H,53,65)(H,59,60)(H,63,64)(H,54,58,61)/t29-,33+,38?/m1/s1
• InChIKey: ZWLMZBMIXDNOFR-MBJHJBFXSA-N
• XLogP: 8.14
• TPSA: 232.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.58
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[(4R)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]azepane-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[(4R)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]azepane-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 175862065) is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[(4R)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]azepane-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[(4R)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]azepane-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[(4R)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]azepane-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is CC1(C)C[C@@H](Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CCN1S(=O)(=O)Cc1cccc(NC(=O)N2CCC[C@@H](c3ccc4c5c(cccc35)N(C3CCC(=O)NC3=O)C4=O)CC2)c1.

What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[(4R)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]azepane-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is ZWLMZBMIXDNOFR-MBJHJBFXSA-N. The full InChI is InChI=1S/C50H51ClN6O11S2/c1-50(2)25-33(52-32-11-4-8-30(24-32)44-42(51)43(68-26-40(59)60)45(69-44)48(63)64)19-22-56(50)70(66,67)27-28-7-3-10-31(23-28)53-49(65)55-20-6-9-29(18-21-55)34-14-15-36-41-35(34)12-5-13-37(41)57(47(36)62)38-16-17-39(58)54-46(38)61/h3-5,7-8,10-15,23-24,29,33,38,52H,6,9,16-22,25-27H2,1-2H3,(H,53,65)(H,59,60)(H,63,64)(H,54,58,61)/t29-,33+,38?/m1/s1.

What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[(4R)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]azepane-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[(4R)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]azepane-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 1011.58 g/mol, XLogP of 8.14, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[(4R)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]azepane-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 175862065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).