N-[(6S,7S,13S)-21-[(1R,3S)-3-cyanocyclopentyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-20-pyridin-3-yl-4,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]formamide

C41H46N8O6 — CID 176749302

About N-[(6S,7S,13S)-21-[(1R,3S)-3-cyanocyclopentyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-20-pyridin-3-yl-4,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]formamide

N-[(6S,7S,13S)-21-[(1R,3S)-3-cyanocyclopentyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-20-pyridin-3-yl-4,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]formamide (PubChem CID 176749302) has the molecular formula C41H46N8O6 and a molecular weight of 746.87 g/mol. Its IUPAC name is N-[(6S,7S,13S)-21-[(1R,3S)-3-cyanocyclopentyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-20-pyridin-3-yl-4,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]formamide.

Molecular Properties

• Compound Name: N-[(6S,7S,13S)-21-[(1R,3S)-3-cyanocyclopentyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-20-pyridin-3-yl-4,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]formamide
• PubChem CID: 176749302
• Molecular Formula: C41H46N8O6
• Molecular Weight: 746.87 g/mol
• Exact Mass: 746.35
• IUPAC Name: N-[(6S,7S,13S)-21-[(1R,3S)-3-cyanocyclopentyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-20-pyridin-3-yl-4,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]formamide
• SMILES: CC1(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@@H](NC=O)[C@H](N2CC3(COC3)C2)c2nc(co2)-c2ccc3c(c2)c(c(-c2cccnc2)n3[C@@H]2CC[C@H](C#N)C2)C1
• InChI: InChI=1S/C41H46N8O6/c1-40(2)15-30-29-14-26(8-10-33(29)49(28-9-7-25(13-28)16-42)35(30)27-5-3-11-43-17-27)32-18-54-37(45-32)36(47-19-41(20-47)22-53-23-41)34(44-24-50)38(51)48-12-4-6-31(46-48)39(52)55-21-40/h3,5,8,10-11,14,17-18,24-25,28,31,34,36,46H,4,6-7,9,12-13,15,19-23H2,1-2H3,(H,44,50)/t25-,28+,31-,34-,36-/m0/s1
• InChIKey: XSIVSIVSAPWCBC-JCQXCPACSA-N
• XLogP: 4.33
• TPSA: 167.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.87
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6S,7S,13S)-21-[(1R,3S)-3-cyanocyclopentyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-20-pyridin-3-yl-4,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]formamide?

The IUPAC name of N-[(6S,7S,13S)-21-[(1R,3S)-3-cyanocyclopentyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-20-pyridin-3-yl-4,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]formamide (CID 176749302) is N-[(6S,7S,13S)-21-[(1R,3S)-3-cyanocyclopentyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-20-pyridin-3-yl-4,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]formamide.

What is the SMILES notation for N-[(6S,7S,13S)-21-[(1R,3S)-3-cyanocyclopentyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-20-pyridin-3-yl-4,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]formamide?

The canonical SMILES for N-[(6S,7S,13S)-21-[(1R,3S)-3-cyanocyclopentyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-20-pyridin-3-yl-4,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]formamide is CC1(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@@H](NC=O)[C@H](N2CC3(COC3)C2)c2nc(co2)-c2ccc3c(c2)c(c(-c2cccnc2)n3[C@@H]2CC[C@H](C#N)C2)C1.

What is the InChIKey of N-[(6S,7S,13S)-21-[(1R,3S)-3-cyanocyclopentyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-20-pyridin-3-yl-4,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]formamide?

The InChIKey is XSIVSIVSAPWCBC-JCQXCPACSA-N. The full InChI is InChI=1S/C41H46N8O6/c1-40(2)15-30-29-14-26(8-10-33(29)49(28-9-7-25(13-28)16-42)35(30)27-5-3-11-43-17-27)32-18-54-37(45-32)36(47-19-41(20-47)22-53-23-41)34(44-24-50)38(51)48-12-4-6-31(46-48)39(52)55-21-40/h3,5,8,10-11,14,17-18,24-25,28,31,34,36,46H,4,6-7,9,12-13,15,19-23H2,1-2H3,(H,44,50)/t25-,28+,31-,34-,36-/m0/s1.

What are the key properties of N-[(6S,7S,13S)-21-[(1R,3S)-3-cyanocyclopentyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-20-pyridin-3-yl-4,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]formamide?

N-[(6S,7S,13S)-21-[(1R,3S)-3-cyanocyclopentyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-20-pyridin-3-yl-4,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]formamide has a molecular weight of 746.87 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S,7S,13S)-21-[(1R,3S)-3-cyanocyclopentyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-20-pyridin-3-yl-4,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]formamide is sourced from PubChem (CID 176749302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).