(2S,3S)-3-(4,4-dimethylpiperidine-1-carbonyl)-N-[(6S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-1-methyl-1λ3-iodirane-2-carboxamide

C48H64IN7O7S — CID 171517162

About (2S,3S)-3-(4,4-dimethylpiperidine-1-carbonyl)-N-[(6S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-1-methyl-1λ3-iodirane-2-carboxamide

(2S,3S)-3-(4,4-dimethylpiperidine-1-carbonyl)-N-[(6S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-1-methyl-1λ3-iodirane-2-carboxamide (PubChem CID 171517162) has the molecular formula C48H64IN7O7S and a molecular weight of 1010.05 g/mol. Its IUPAC name is (2S,3S)-3-(4,4-dimethylpiperidine-1-carbonyl)-N-[(6S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-1-methyl-1λ3-iodirane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-3-(4,4-dimethylpiperidine-1-carbonyl)-N-[(6S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-1-methyl-1λ3-iodirane-2-carboxamide
• PubChem CID: 171517162
• Molecular Formula: C48H64IN7O7S
• Molecular Weight: 1010.05 g/mol
• Exact Mass: 1009.36
• IUPAC Name: (2S,3S)-3-(4,4-dimethylpiperidine-1-carbonyl)-N-[(6S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-1-methyl-1λ3-iodirane-2-carboxamide
• SMILES: CCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)C1NC(=O)[C@H]1[C@H](C(=O)N2CCC(C)(C)CC2)I1C
• InChI: InChI=1S/C48H64IN7O7S/c1-10-55-35-17-16-29-24-31(35)32(40(55)30-14-12-20-50-38(30)28(3)61-9)25-48(6,7)27-63-46(60)33-15-13-21-56(53-33)45(59)39(41(62-11-2)43-51-34(29)26-64-43)52-42(57)36-37(49(36)8)44(58)54-22-18-47(4,5)19-23-54/h12,14,16-17,20,24,26,28,33,36-37,39,41,53H,10-11,13,15,18-19,21-23,25,27H2,1-9H3,(H,52,57)/t28-,33-,36+,37+,39?,41-/m0/s1
• InChIKey: IVJSCNVFDIIBTL-VILLHREXSA-N
• XLogP: 7.27
• TPSA: 157.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.05
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4,4-dimethylpiperidine-1-carbonyl)-N-[(6S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-1-methyl-1λ3-iodirane-2-carboxamide?

The IUPAC name of (2S,3S)-3-(4,4-dimethylpiperidine-1-carbonyl)-N-[(6S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-1-methyl-1λ3-iodirane-2-carboxamide (CID 171517162) is (2S,3S)-3-(4,4-dimethylpiperidine-1-carbonyl)-N-[(6S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-1-methyl-1λ3-iodirane-2-carboxamide.

What is the SMILES notation for (2S,3S)-3-(4,4-dimethylpiperidine-1-carbonyl)-N-[(6S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-1-methyl-1λ3-iodirane-2-carboxamide?

The canonical SMILES for (2S,3S)-3-(4,4-dimethylpiperidine-1-carbonyl)-N-[(6S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-1-methyl-1λ3-iodirane-2-carboxamide is CCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)C1NC(=O)[C@H]1[C@H](C(=O)N2CCC(C)(C)CC2)I1C.

What is the InChIKey of (2S,3S)-3-(4,4-dimethylpiperidine-1-carbonyl)-N-[(6S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-1-methyl-1λ3-iodirane-2-carboxamide?

The InChIKey is IVJSCNVFDIIBTL-VILLHREXSA-N. The full InChI is InChI=1S/C48H64IN7O7S/c1-10-55-35-17-16-29-24-31(35)32(40(55)30-14-12-20-50-38(30)28(3)61-9)25-48(6,7)27-63-46(60)33-15-13-21-56(53-33)45(59)39(41(62-11-2)43-51-34(29)26-64-43)52-42(57)36-37(49(36)8)44(58)54-22-18-47(4,5)19-23-54/h12,14,16-17,20,24,26,28,33,36-37,39,41,53H,10-11,13,15,18-19,21-23,25,27H2,1-9H3,(H,52,57)/t28-,33-,36+,37+,39?,41-/m0/s1.

What are the key properties of (2S,3S)-3-(4,4-dimethylpiperidine-1-carbonyl)-N-[(6S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-1-methyl-1λ3-iodirane-2-carboxamide?

(2S,3S)-3-(4,4-dimethylpiperidine-1-carbonyl)-N-[(6S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-1-methyl-1λ3-iodirane-2-carboxamide has a molecular weight of 1010.05 g/mol, XLogP of 7.27, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-(4,4-dimethylpiperidine-1-carbonyl)-N-[(6S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-1-methyl-1λ3-iodirane-2-carboxamide is sourced from PubChem (CID 171517162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).