cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1R,3R)-3-cyanocyclopentyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)-17,17-dimethyl-8,14-dioxo-20-pyridin-3-yl-15-oxa-4-thia-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

C46H55N9O4S — CID 176749124

About cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1R,3R)-3-cyanocyclopentyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)-17,17-dimethyl-8,14-dioxo-20-pyridin-3-yl-15-oxa-4-thia-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-[(1R,3R)-3-cyanocyclopentyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)-17,17-dimethyl-8,14-dioxo-20-pyridin-3-yl-15-oxa-4-thia-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 176749124) has the molecular formula C46H55N9O4S and a molecular weight of 830.07 g/mol. Its IUPAC name is cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1R,3R)-3-cyanocyclopentyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)-17,17-dimethyl-8,14-dioxo-20-pyridin-3-yl-15-oxa-4-thia-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-[(1R,3R)-3-cyanocyclopentyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)-17,17-dimethyl-8,14-dioxo-20-pyridin-3-yl-15-oxa-4-thia-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: 176749124
• Molecular Formula: C46H55N9O4S
• Molecular Weight: 830.07 g/mol
• Exact Mass: 829.41
• IUPAC Name: cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1R,3R)-3-cyanocyclopentyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)-17,17-dimethyl-8,14-dioxo-20-pyridin-3-yl-15-oxa-4-thia-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)-c3csc(n3)[C@H]2N2CC3(CCN3)C2)[C@@H]1C
• InChI: InChI=1S/C46H55N9O4S/c1-26-27(2)37(26)41(56)51-38-40(53-23-46(24-53)13-15-49-46)42-50-35(22-60-42)29-10-12-36-32(18-29)33(19-45(3,4)25-59-44(58)34-8-6-16-54(52-34)43(38)57)39(30-7-5-14-48-21-30)55(36)31-11-9-28(17-31)20-47/h5,7,10,12,14,18,21-22,26-28,31,34,37-38,40,49,52H,6,8-9,11,13,15-17,19,23-25H2,1-4H3,(H,51,56)/t26-,27+,28-,31-,34+,37?,38+,40+/m1/s1
• InChIKey: NIDUZQPGXMEWEK-UMJVCFSVSA-N
• XLogP: 5.79
• TPSA: 157.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.07
LogP ≤ 5	5.79
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-[(1R,3R)-3-cyanocyclopentyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)-17,17-dimethyl-8,14-dioxo-20-pyridin-3-yl-15-oxa-4-thia-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-[(1R,3R)-3-cyanocyclopentyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)-17,17-dimethyl-8,14-dioxo-20-pyridin-3-yl-15-oxa-4-thia-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 176749124) is cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1R,3R)-3-cyanocyclopentyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)-17,17-dimethyl-8,14-dioxo-20-pyridin-3-yl-15-oxa-4-thia-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-[(1R,3R)-3-cyanocyclopentyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)-17,17-dimethyl-8,14-dioxo-20-pyridin-3-yl-15-oxa-4-thia-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-[(1R,3R)-3-cyanocyclopentyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)-17,17-dimethyl-8,14-dioxo-20-pyridin-3-yl-15-oxa-4-thia-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)-c3csc(n3)[C@H]2N2CC3(CCN3)C2)[C@@H]1C.

What is the InChIKey of cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1R,3R)-3-cyanocyclopentyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)-17,17-dimethyl-8,14-dioxo-20-pyridin-3-yl-15-oxa-4-thia-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 NIDUZQPGXMEWEK-UMJVCFSVSA-N. The full InChI is InChI=1S/C46H55N9O4S/c1-26-27(2)37(26)41(56)51-38-40(53-23-46(24-53)13-15-49-46)42-50-35(22-60-42)29-10-12-36-32(18-29)33(19-45(3,4)25-59-44(58)34-8-6-16-54(52-34)43(38)57)39(30-7-5-14-48-21-30)55(36)31-11-9-28(17-31)20-47/h5,7,10,12,14,18,21-22,26-28,31,34,37-38,40,49,52H,6,8-9,11,13,15-17,19,23-25H2,1-4H3,(H,51,56)/t26-,27+,28-,31-,34+,37?,38+,40+/m1/s1.

What are the key properties of cis-(2S,3R)-N-[(6S,7S,13S)-21-[(1R,3R)-3-cyanocyclopentyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)-17,17-dimethyl-8,14-dioxo-20-pyridin-3-yl-15-oxa-4-thia-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-[(1R,3R)-3-cyanocyclopentyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)-17,17-dimethyl-8,14-dioxo-20-pyridin-3-yl-15-oxa-4-thia-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 830.07 g/mol, XLogP of 5.79, 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-[(1R,3R)-3-cyanocyclopentyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)-17,17-dimethyl-8,14-dioxo-20-pyridin-3-yl-15-oxa-4-thia-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 176749124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).