N-[(2S)-1-[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[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-hexaene-7,3'-thiazetidine]-2'-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methoxypropan-2-yl)-N-methylazetidine-1-carboxamide

C49H66N8O7S2 — CID 171516437

About N-[(2S)-1-[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[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-hexaene-7,3'-thiazetidine]-2'-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methoxypropan-2-yl)-N-methylazetidine-1-carboxamide

N-[(2S)-1-[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[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-hexaene-7,3'-thiazetidine]-2'-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methoxypropan-2-yl)-N-methylazetidine-1-carboxamide (PubChem CID 171516437) has the molecular formula C49H66N8O7S2 and a molecular weight of 943.25 g/mol. Its IUPAC name is N-[(2S)-1-[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[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-hexaene-7,3'-thiazetidine]-2'-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methoxypropan-2-yl)-N-methylazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[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-hexaene-7,3'-thiazetidine]-2'-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methoxypropan-2-yl)-N-methylazetidine-1-carboxamide
• PubChem CID: 171516437
• Molecular Formula: C49H66N8O7S2
• Molecular Weight: 943.25 g/mol
• Exact Mass: 942.45
• IUPAC Name: N-[(2S)-1-[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[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-hexaene-7,3'-thiazetidine]-2'-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methoxypropan-2-yl)-N-methylazetidine-1-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)CC1(CSN1C(=O)[C@H](C(C)C)N(C)C(=O)N1CC(C(C)(C)OC)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C49H66N8O7S2/c1-12-55-38-18-17-31-21-34(38)35(42(55)33-15-13-19-50-40(33)30(4)62-10)22-47(5,6)27-64-44(59)36-16-14-20-56(52-36)45(60)49(23-39-51-37(31)26-65-39)28-66-57(49)43(58)41(29(2)3)53(9)46(61)54-24-32(25-54)48(7,8)63-11/h13,15,17-19,21,26,29-30,32,36,41,52H,12,14,16,20,22-25,27-28H2,1-11H3/t30-,36-,41-,49?/m0/s1
• InChIKey: HCAFQXBGPBZUGJ-HHFNLIDPSA-N
• XLogP: 7.38
• TPSA: 151.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.25
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[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-hexaene-7,3'-thiazetidine]-2'-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methoxypropan-2-yl)-N-methylazetidine-1-carboxamide?

The IUPAC name of N-[(2S)-1-[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[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-hexaene-7,3'-thiazetidine]-2'-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methoxypropan-2-yl)-N-methylazetidine-1-carboxamide (CID 171516437) is N-[(2S)-1-[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[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-hexaene-7,3'-thiazetidine]-2'-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methoxypropan-2-yl)-N-methylazetidine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[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-hexaene-7,3'-thiazetidine]-2'-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methoxypropan-2-yl)-N-methylazetidine-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[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-hexaene-7,3'-thiazetidine]-2'-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methoxypropan-2-yl)-N-methylazetidine-1-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)CC1(CSN1C(=O)[C@H](C(C)C)N(C)C(=O)N1CC(C(C)(C)OC)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(2S)-1-[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[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-hexaene-7,3'-thiazetidine]-2'-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methoxypropan-2-yl)-N-methylazetidine-1-carboxamide?

The InChIKey is HCAFQXBGPBZUGJ-HHFNLIDPSA-N. The full InChI is InChI=1S/C49H66N8O7S2/c1-12-55-38-18-17-31-21-34(38)35(42(55)33-15-13-19-50-40(33)30(4)62-10)22-47(5,6)27-64-44(59)36-16-14-20-56(52-36)45(60)49(23-39-51-37(31)26-65-39)28-66-57(49)43(58)41(29(2)3)53(9)46(61)54-24-32(25-54)48(7,8)63-11/h13,15,17-19,21,26,29-30,32,36,41,52H,12,14,16,20,22-25,27-28H2,1-11H3/t30-,36-,41-,49?/m0/s1.

What are the key properties of N-[(2S)-1-[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[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-hexaene-7,3'-thiazetidine]-2'-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methoxypropan-2-yl)-N-methylazetidine-1-carboxamide?

N-[(2S)-1-[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[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-hexaene-7,3'-thiazetidine]-2'-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methoxypropan-2-yl)-N-methylazetidine-1-carboxamide has a molecular weight of 943.25 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[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-hexaene-7,3'-thiazetidine]-2'-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methoxypropan-2-yl)-N-methylazetidine-1-carboxamide is sourced from PubChem (CID 171516437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).