(6R,8S,11S)-11-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-3-methylcyclopentyl]-10,13-dioxo-3-phenyl-14-oxa-4,5,9,12,27-pentazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide

C42H55N7O7S — CID 143822234

About (6R,8S,11S)-11-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-3-methylcyclopentyl]-10,13-dioxo-3-phenyl-14-oxa-4,5,9,12,27-pentazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide

(6R,8S,11S)-11-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-3-methylcyclopentyl]-10,13-dioxo-3-phenyl-14-oxa-4,5,9,12,27-pentazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide (PubChem CID 143822234) has the molecular formula C42H55N7O7S and a molecular weight of 802.01 g/mol. Its IUPAC name is (6R,8S,11S)-11-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-3-methylcyclopentyl]-10,13-dioxo-3-phenyl-14-oxa-4,5,9,12,27-pentazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide.

Molecular Properties

• Compound Name: (6R,8S,11S)-11-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-3-methylcyclopentyl]-10,13-dioxo-3-phenyl-14-oxa-4,5,9,12,27-pentazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide
• PubChem CID: 143822234
• Molecular Formula: C42H55N7O7S
• Molecular Weight: 802.01 g/mol
• Exact Mass: 801.39
• IUPAC Name: (6R,8S,11S)-11-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-3-methylcyclopentyl]-10,13-dioxo-3-phenyl-14-oxa-4,5,9,12,27-pentazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide
• SMILES: CC1CC[C@](NC(=O)[C@@H]2C[C@@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc2cccc(c2)-c2nn3nc2-c2ccccc2)(C(=O)NS(=O)(=O)C2CC2)C1
• InChI: InChI=1S/C42H55N7O7S/c1-27-20-21-42(25-27,39(52)47-57(54,55)32-18-19-32)44-37(50)33-24-31-26-48(33)38(51)36(41(2,3)4)43-40(53)56-22-11-6-5-8-13-28-14-12-17-30(23-28)35-34(45-49(31)46-35)29-15-9-7-10-16-29/h7,9-10,12,14-17,23,27,31-33,36H,5-6,8,11,13,18-22,24-26H2,1-4H3,(H,43,53)(H,44,50)(H,47,52)/t27?,31-,33+,36-,42-/m1/s1
• InChIKey: ODDJAVNMXDQIHT-PYCOEKKVSA-N
• XLogP: 5.29
• TPSA: 181.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.01
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R,8S,11S)-11-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-3-methylcyclopentyl]-10,13-dioxo-3-phenyl-14-oxa-4,5,9,12,27-pentazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide?

The IUPAC name of (6R,8S,11S)-11-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-3-methylcyclopentyl]-10,13-dioxo-3-phenyl-14-oxa-4,5,9,12,27-pentazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide (CID 143822234) is (6R,8S,11S)-11-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-3-methylcyclopentyl]-10,13-dioxo-3-phenyl-14-oxa-4,5,9,12,27-pentazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide.

What is the SMILES notation for (6R,8S,11S)-11-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-3-methylcyclopentyl]-10,13-dioxo-3-phenyl-14-oxa-4,5,9,12,27-pentazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide?

The canonical SMILES for (6R,8S,11S)-11-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-3-methylcyclopentyl]-10,13-dioxo-3-phenyl-14-oxa-4,5,9,12,27-pentazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide is CC1CC[C@](NC(=O)[C@@H]2C[C@@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc2cccc(c2)-c2nn3nc2-c2ccccc2)(C(=O)NS(=O)(=O)C2CC2)C1.

What is the InChIKey of (6R,8S,11S)-11-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-3-methylcyclopentyl]-10,13-dioxo-3-phenyl-14-oxa-4,5,9,12,27-pentazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide?

The InChIKey is ODDJAVNMXDQIHT-PYCOEKKVSA-N. The full InChI is InChI=1S/C42H55N7O7S/c1-27-20-21-42(25-27,39(52)47-57(54,55)32-18-19-32)44-37(50)33-24-31-26-48(33)38(51)36(41(2,3)4)43-40(53)56-22-11-6-5-8-13-28-14-12-17-30(23-28)35-34(45-49(31)46-35)29-15-9-7-10-16-29/h7,9-10,12,14-17,23,27,31-33,36H,5-6,8,11,13,18-22,24-26H2,1-4H3,(H,43,53)(H,44,50)(H,47,52)/t27?,31-,33+,36-,42-/m1/s1.

What are the key properties of (6R,8S,11S)-11-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-3-methylcyclopentyl]-10,13-dioxo-3-phenyl-14-oxa-4,5,9,12,27-pentazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide?

(6R,8S,11S)-11-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-3-methylcyclopentyl]-10,13-dioxo-3-phenyl-14-oxa-4,5,9,12,27-pentazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide has a molecular weight of 802.01 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8S,11S)-11-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-3-methylcyclopentyl]-10,13-dioxo-3-phenyl-14-oxa-4,5,9,12,27-pentazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide is sourced from PubChem (CID 143822234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).