2,2-dimethylpropyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-20-[4-(3-chloro-4-hydroxyphenyl)-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]acetate

C40H50ClN5O9S2 — CID 160510536

About 2,2-dimethylpropyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-20-[4-(3-chloro-4-hydroxyphenyl)-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]acetate

2,2-dimethylpropyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-20-[4-(3-chloro-4-hydroxyphenyl)-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]acetate (PubChem CID 160510536) has the molecular formula C40H50ClN5O9S2 and a molecular weight of 844.45 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-20-[4-(3-chloro-4-hydroxyphenyl)-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]acetate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-20-[4-(3-chloro-4-hydroxyphenyl)-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]acetate
• PubChem CID: 160510536
• Molecular Formula: C40H50ClN5O9S2
• Molecular Weight: 844.45 g/mol
• Exact Mass: 843.27
• IUPAC Name: 2,2-dimethylpropyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-20-[4-(3-chloro-4-hydroxyphenyl)-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]acetate
• SMILES: CC(C)(C)COC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2[C@H]3CN(C(=O)c4nc(-c5ccc(O)c(Cl)c5)cs4)C[C@H]3CN2C1=O
• InChI: InChI=1S/C40H50ClN5O9S2/c1-39(2,3)22-55-32(48)16-24-9-7-5-4-6-8-10-26-17-40(26,38(52)44-57(53,54)27-12-13-27)43-34(49)33-28-20-45(18-25(28)19-46(33)36(24)50)37(51)35-42-30(21-56-35)23-11-14-31(47)29(41)15-23/h8,10-11,14-15,21,24-28,33,47H,4-7,9,12-13,16-20,22H2,1-3H3,(H,43,49)(H,44,52)/b10-8-/t24-,25+,26-,28+,33+,40-/m1/s1
• InChIKey: WYCMCBDGYQRCFM-NKEWCABCSA-N
• XLogP: 4.67
• TPSA: 192.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.45
LogP ≤ 5	4.67
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 2-[(1S,4R,6S,7Z,14R,18S,22R)-20-[4-(3-chloro-4-hydroxyphenyl)-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]acetate?

The IUPAC name of 2,2-dimethylpropyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-20-[4-(3-chloro-4-hydroxyphenyl)-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]acetate (CID 160510536) is 2,2-dimethylpropyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-20-[4-(3-chloro-4-hydroxyphenyl)-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]acetate.

What is the SMILES notation for 2,2-dimethylpropyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-20-[4-(3-chloro-4-hydroxyphenyl)-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]acetate?

The canonical SMILES for 2,2-dimethylpropyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-20-[4-(3-chloro-4-hydroxyphenyl)-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]acetate is CC(C)(C)COC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2[C@H]3CN(C(=O)c4nc(-c5ccc(O)c(Cl)c5)cs4)C[C@H]3CN2C1=O.

What is the InChIKey of 2,2-dimethylpropyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-20-[4-(3-chloro-4-hydroxyphenyl)-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]acetate?

The InChIKey is WYCMCBDGYQRCFM-NKEWCABCSA-N. The full InChI is InChI=1S/C40H50ClN5O9S2/c1-39(2,3)22-55-32(48)16-24-9-7-5-4-6-8-10-26-17-40(26,38(52)44-57(53,54)27-12-13-27)43-34(49)33-28-20-45(18-25(28)19-46(33)36(24)50)37(51)35-42-30(21-56-35)23-11-14-31(47)29(41)15-23/h8,10-11,14-15,21,24-28,33,47H,4-7,9,12-13,16-20,22H2,1-3H3,(H,43,49)(H,44,52)/b10-8-/t24-,25+,26-,28+,33+,40-/m1/s1.

What are the key properties of 2,2-dimethylpropyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-20-[4-(3-chloro-4-hydroxyphenyl)-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]acetate?

2,2-dimethylpropyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-20-[4-(3-chloro-4-hydroxyphenyl)-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]acetate has a molecular weight of 844.45 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-20-[4-(3-chloro-4-hydroxyphenyl)-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]acetate is sourced from PubChem (CID 160510536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).