2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate

C40H51ClN6O9S2 — CID 46183933

About 2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate

2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate (PubChem CID 46183933) has the molecular formula C40H51ClN6O9S2 and a molecular weight of 859.47 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate
• PubChem CID: 46183933
• Molecular Formula: C40H51ClN6O9S2
• Molecular Weight: 859.47 g/mol
• Exact Mass: 858.28
• IUPAC Name: 2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate
• SMILES: COc1ccc(-c2csc(C(=O)N3C[C@H]4CN5C(=O)[C@@H](NC(=O)OCC(C)(C)C)CCCCC/C=C\[C@@H]6C[C@]6(C(=O)NS(=O)(=O)C6CC6)NC(=O)[C@@H]5[C@H]4C3)n2)cc1Cl
• InChI: InChI=1S/C40H51ClN6O9S2/c1-39(2,3)22-56-38(52)43-29-11-9-7-5-6-8-10-25-17-40(25,37(51)45-58(53,54)26-13-14-26)44-33(48)32-27-20-46(18-24(27)19-47(32)35(29)49)36(50)34-42-30(21-57-34)23-12-15-31(55-4)28(41)16-23/h8,10,12,15-16,21,24-27,29,32H,5-7,9,11,13-14,17-20,22H2,1-4H3,(H,43,52)(H,44,48)(H,45,51)/b10-8-/t24-,25+,27-,29-,32-,40-/m0/s1
• InChIKey: WLCKMJDJVMRLRZ-BGOZYJCESA-N
• XLogP: 4.52
• TPSA: 193.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.47
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate?

The IUPAC name of 2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate (CID 46183933) is 2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate.

What is the SMILES notation for 2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate?

The canonical SMILES for 2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate is COc1ccc(-c2csc(C(=O)N3C[C@H]4CN5C(=O)[C@@H](NC(=O)OCC(C)(C)C)CCCCC/C=C\[C@@H]6C[C@]6(C(=O)NS(=O)(=O)C6CC6)NC(=O)[C@@H]5[C@H]4C3)n2)cc1Cl.

What is the InChIKey of 2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate?

The InChIKey is WLCKMJDJVMRLRZ-BGOZYJCESA-N. The full InChI is InChI=1S/C40H51ClN6O9S2/c1-39(2,3)22-56-38(52)43-29-11-9-7-5-6-8-10-25-17-40(25,37(51)45-58(53,54)26-13-14-26)44-33(48)32-27-20-46(18-24(27)19-47(32)35(29)49)36(50)34-42-30(21-57-34)23-12-15-31(55-4)28(41)16-23/h8,10,12,15-16,21,24-27,29,32H,5-7,9,11,13-14,17-20,22H2,1-4H3,(H,43,52)(H,44,48)(H,45,51)/b10-8-/t24-,25+,27-,29-,32-,40-/m0/s1.

What are the key properties of 2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate?

2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate has a molecular weight of 859.47 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate is sourced from PubChem (CID 46183933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).