cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1S,3S)-3-cyanocyclopentyl]-6-(2,5-diazaspiro[3.4]octan-2-yl)-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide

C47H57N9O5 — CID 176749890

About cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1S,3S)-3-cyanocyclopentyl]-6-(2,5-diazaspiro[3.4]octan-2-yl)-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide

cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1S,3S)-3-cyanocyclopentyl]-6-(2,5-diazaspiro[3.4]octan-2-yl)-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide (PubChem CID 176749890) has the molecular formula C47H57N9O5 and a molecular weight of 828.03 g/mol. Its IUPAC name is cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1S,3S)-3-cyanocyclopentyl]-6-(2,5-diazaspiro[3.4]octan-2-yl)-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1S,3S)-3-cyanocyclopentyl]-6-(2,5-diazaspiro[3.4]octan-2-yl)-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide
• PubChem CID: 176749890
• Molecular Formula: C47H57N9O5
• Molecular Weight: 828.03 g/mol
• Exact Mass: 827.45
• IUPAC Name: cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1S,3S)-3-cyanocyclopentyl]-6-(2,5-diazaspiro[3.4]octan-2-yl)-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide
• SMILES: C[C@@H]1C(C(=O)N[C@@H]2C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)Cc3c(-c4cccnc4)n([C@H]4CC[C@H](C#N)C4)c4ccc(cc34)-c3coc(n3)[C@H]2N2CC3(CCCN3)C2)[C@@H]1C
• InChI: InChI=1S/C47H57N9O5/c1-27-28(2)38(27)42(57)52-39-41(54-24-47(25-54)14-7-16-50-47)43-51-36(23-60-43)30-11-13-37-33(19-30)34(20-46(3,4)26-61-45(59)35-9-6-17-55(53-35)44(39)58)40(31-8-5-15-49-22-31)56(37)32-12-10-29(18-32)21-48/h5,8,11,13,15,19,22-23,27-29,32,35,38-39,41,50,53H,6-7,9-10,12,14,16-18,20,24-26H2,1-4H3,(H,52,57)/t27-,28+,29-,32-,35-,38?,39-,41-/m0/s1
• InChIKey: ANZBXXUCVCIBRX-FZJLFFIKSA-N
• XLogP: 5.71
• TPSA: 170.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.03
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1S,3S)-3-cyanocyclopentyl]-6-(2,5-diazaspiro[3.4]octan-2-yl)-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide?

The IUPAC name of cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1S,3S)-3-cyanocyclopentyl]-6-(2,5-diazaspiro[3.4]octan-2-yl)-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide (CID 176749890) is cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1S,3S)-3-cyanocyclopentyl]-6-(2,5-diazaspiro[3.4]octan-2-yl)-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1S,3S)-3-cyanocyclopentyl]-6-(2,5-diazaspiro[3.4]octan-2-yl)-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1S,3S)-3-cyanocyclopentyl]-6-(2,5-diazaspiro[3.4]octan-2-yl)-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide is C[C@@H]1C(C(=O)N[C@@H]2C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)Cc3c(-c4cccnc4)n([C@H]4CC[C@H](C#N)C4)c4ccc(cc34)-c3coc(n3)[C@H]2N2CC3(CCCN3)C2)[C@@H]1C.

What is the InChIKey of cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1S,3S)-3-cyanocyclopentyl]-6-(2,5-diazaspiro[3.4]octan-2-yl)-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide?

The InChIKey is ANZBXXUCVCIBRX-FZJLFFIKSA-N. The full InChI is InChI=1S/C47H57N9O5/c1-27-28(2)38(27)42(57)52-39-41(54-24-47(25-54)14-7-16-50-47)43-51-36(23-60-43)30-11-13-37-33(19-30)34(20-46(3,4)26-61-45(59)35-9-6-17-55(53-35)44(39)58)40(31-8-5-15-49-22-31)56(37)32-12-10-29(18-32)21-48/h5,8,11,13,15,19,22-23,27-29,32,35,38-39,41,50,53H,6-7,9-10,12,14,16-18,20,24-26H2,1-4H3,(H,52,57)/t27-,28+,29-,32-,35-,38?,39-,41-/m0/s1.

What are the key properties of cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1S,3S)-3-cyanocyclopentyl]-6-(2,5-diazaspiro[3.4]octan-2-yl)-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide?

cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1S,3S)-3-cyanocyclopentyl]-6-(2,5-diazaspiro[3.4]octan-2-yl)-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 828.03 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1S,3S)-3-cyanocyclopentyl]-6-(2,5-diazaspiro[3.4]octan-2-yl)-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 176749890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).