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

C39H49ClN6O9S2 — CID 135863004

About 2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[2-(3-chloro-4-hydroxyphenyl)-1,3-thiazole-4-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-[2-(3-chloro-4-hydroxyphenyl)-1,3-thiazole-4-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 135863004) has the molecular formula C39H49ClN6O9S2 and a molecular weight of 845.44 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[2-(3-chloro-4-hydroxyphenyl)-1,3-thiazole-4-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-[2-(3-chloro-4-hydroxyphenyl)-1,3-thiazole-4-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: 135863004
• Molecular Formula: C39H49ClN6O9S2
• Molecular Weight: 845.44 g/mol
• Exact Mass: 844.27
• IUPAC Name: 2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[2-(3-chloro-4-hydroxyphenyl)-1,3-thiazole-4-carbonyl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate
• SMILES: CC(C)(C)COC(=O)N[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)c4csc(-c5ccc(O)c(Cl)c5)n4)C[C@H]3CN2C1=O
• InChI: InChI=1S/C39H49ClN6O9S2/c1-38(2,3)21-55-37(52)42-28-10-8-6-4-5-7-9-24-16-39(24,36(51)44-57(53,54)25-12-13-25)43-32(48)31-26-19-45(17-23(26)18-46(31)35(28)50)34(49)29-20-56-33(41-29)22-11-14-30(47)27(40)15-22/h7,9,11,14-15,20,23-26,28,31,47H,4-6,8,10,12-13,16-19,21H2,1-3H3,(H,42,52)(H,43,48)(H,44,51)/b9-7-/t23-,24+,26-,28-,31-,39-/m0/s1
• InChIKey: IZIXDMNEPVVUDM-BSIZGNDASA-N
• XLogP: 4.21
• TPSA: 204.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.44
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
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-[2-(3-chloro-4-hydroxyphenyl)-1,3-thiazole-4-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-[2-(3-chloro-4-hydroxyphenyl)-1,3-thiazole-4-carbonyl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate (CID 135863004) is 2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[2-(3-chloro-4-hydroxyphenyl)-1,3-thiazole-4-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-[2-(3-chloro-4-hydroxyphenyl)-1,3-thiazole-4-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-[2-(3-chloro-4-hydroxyphenyl)-1,3-thiazole-4-carbonyl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate is CC(C)(C)COC(=O)N[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)c4csc(-c5ccc(O)c(Cl)c5)n4)C[C@H]3CN2C1=O.

What is the InChIKey of 2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[2-(3-chloro-4-hydroxyphenyl)-1,3-thiazole-4-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 IZIXDMNEPVVUDM-BSIZGNDASA-N. The full InChI is InChI=1S/C39H49ClN6O9S2/c1-38(2,3)21-55-37(52)42-28-10-8-6-4-5-7-9-24-16-39(24,36(51)44-57(53,54)25-12-13-25)43-32(48)31-26-19-45(17-23(26)18-46(31)35(28)50)34(49)29-20-56-33(41-29)22-11-14-30(47)27(40)15-22/h7,9,11,14-15,20,23-26,28,31,47H,4-6,8,10,12-13,16-19,21H2,1-3H3,(H,42,52)(H,43,48)(H,44,51)/b9-7-/t23-,24+,26-,28-,31-,39-/m0/s1.

What are the key properties of 2,2-dimethylpropyl N-[(1S,4S,6S,7Z,14S,18S,22R)-20-[2-(3-chloro-4-hydroxyphenyl)-1,3-thiazole-4-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-[2-(3-chloro-4-hydroxyphenyl)-1,3-thiazole-4-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 845.44 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 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-[2-(3-chloro-4-hydroxyphenyl)-1,3-thiazole-4-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 135863004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).