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

C42H52FN7O10S2 — CID 90260754

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

(1-acetamidocyclopentyl)methyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(3-fluoro-4-hydroxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate (PubChem CID 90260754) has the molecular formula C42H52FN7O10S2 and a molecular weight of 898.05 g/mol. Its IUPAC name is (1-acetamidocyclopentyl)methyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(3-fluoro-4-hydroxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: (1-acetamidocyclopentyl)methyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(3-fluoro-4-hydroxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate
• PubChem CID: 90260754
• Molecular Formula: C42H52FN7O10S2
• Molecular Weight: 898.05 g/mol
• Exact Mass: 897.32
• IUPAC Name: (1-acetamidocyclopentyl)methyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(3-fluoro-4-hydroxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate
• SMILES: CC(=O)NC1(COC(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3[C@H]4CN(C(=O)c5nc(-c6ccc(O)c(F)c6)cs5)C[C@H]4CN3C2=O)CCCC1
• InChI: InChI=1S/C42H52FN7O10S2/c1-24(51)46-41(15-7-8-16-41)23-60-40(57)45-31-10-6-4-2-3-5-9-27-18-42(27,39(56)48-62(58,59)28-12-13-28)47-35(53)34-29-21-49(19-26(29)20-50(34)37(31)54)38(55)36-44-32(22-61-36)25-11-14-33(52)30(43)17-25/h5,9,11,14,17,22,26-29,31,34,52H,2-4,6-8,10,12-13,15-16,18-21,23H2,1H3,(H,45,57)(H,46,51)(H,47,53)(H,48,56)/b9-5-/t26-,27+,29-,31-,34-,42+/m0/s1
• InChIKey: BMKIWVHVEYOPCW-TVXXDJBZSA-N
• XLogP: 3.10
• TPSA: 233.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.05
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1-acetamidocyclopentyl)methyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(3-fluoro-4-hydroxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate (CID 90260754) is (1-acetamidocyclopentyl)methyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(3-fluoro-4-hydroxyphenyl)-1,3-thiazole-2-carbonyl]-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 (1-acetamidocyclopentyl)methyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(3-fluoro-4-hydroxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate?

The canonical SMILES for (1-acetamidocyclopentyl)methyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(3-fluoro-4-hydroxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate is CC(=O)NC1(COC(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3[C@H]4CN(C(=O)c5nc(-c6ccc(O)c(F)c6)cs5)C[C@H]4CN3C2=O)CCCC1.

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

The InChIKey is BMKIWVHVEYOPCW-TVXXDJBZSA-N. The full InChI is InChI=1S/C42H52FN7O10S2/c1-24(51)46-41(15-7-8-16-41)23-60-40(57)45-31-10-6-4-2-3-5-9-27-18-42(27,39(56)48-62(58,59)28-12-13-28)47-35(53)34-29-21-49(19-26(29)20-50(34)37(31)54)38(55)36-44-32(22-61-36)25-11-14-33(52)30(43)17-25/h5,9,11,14,17,22,26-29,31,34,52H,2-4,6-8,10,12-13,15-16,18-21,23H2,1H3,(H,45,57)(H,46,51)(H,47,53)(H,48,56)/b9-5-/t26-,27+,29-,31-,34-,42+/m0/s1.

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

(1-acetamidocyclopentyl)methyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(3-fluoro-4-hydroxyphenyl)-1,3-thiazole-2-carbonyl]-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 898.05 g/mol, XLogP of 3.10, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1-acetamidocyclopentyl)methyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(3-fluoro-4-hydroxyphenyl)-1,3-thiazole-2-carbonyl]-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 90260754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).