(2S)-2-(6,6-difluoro-8-oxo-2-prop-2-enoyl-5-oxa-2-aza-7-indaspiro[3.4]octan-7-yl)-N-[(10S,16S)-34-ethyl-16-iodo-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methylbutanamide

C49H54F2IInN6O8 — CID 156736837

About (2S)-2-(6,6-difluoro-8-oxo-2-prop-2-enoyl-5-oxa-2-aza-7-indaspiro[3.4]octan-7-yl)-N-[(10S,16S)-34-ethyl-16-iodo-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methylbutanamide

(2S)-2-(6,6-difluoro-8-oxo-2-prop-2-enoyl-5-oxa-2-aza-7-indaspiro[3.4]octan-7-yl)-N-[(10S,16S)-34-ethyl-16-iodo-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methylbutanamide (PubChem CID 156736837) has the molecular formula C49H54F2IInN6O8 and a molecular weight of 1134.72 g/mol. Its IUPAC name is (2S)-2-(6,6-difluoro-8-oxo-2-prop-2-enoyl-5-oxa-2-aza-7-indaspiro[3.4]octan-7-yl)-N-[(10S,16S)-34-ethyl-16-iodo-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-(6,6-difluoro-8-oxo-2-prop-2-enoyl-5-oxa-2-aza-7-indaspiro[3.4]octan-7-yl)-N-[(10S,16S)-34-ethyl-16-iodo-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methylbutanamide
• PubChem CID: 156736837
• Molecular Formula: C49H54F2IInN6O8
• Molecular Weight: 1134.72 g/mol
• Exact Mass: 1134.21
• IUPAC Name: (2S)-2-(6,6-difluoro-8-oxo-2-prop-2-enoyl-5-oxa-2-aza-7-indaspiro[3.4]octan-7-yl)-N-[(10S,16S)-34-ethyl-16-iodo-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methylbutanamide
• SMILES: C=CC(=O)N1CC2(C1)OC(F)(F)[In]([C@H](C(=O)NC1Cc3cccc(c3)-c3ccc4c(c3)c3c(n4CC)-c4cccnc4[C@@H](OC)C3C(C)(C)COC(=O)[C@@]3(I)CCCN(N3)C1=O)C(C)C)C2=O
• InChI: InChI=1S/C41H47IN5O5.C8H7F2NO3.In/c1-7-46-31-15-14-27-22-29(31)33-34(37(51-6)35-28(36(33)46)13-9-17-43-35)40(4,5)23-52-39(50)41(42)16-10-18-47(45-41)38(49)30(44-32(48)19-24(2)3)21-25-11-8-12-26(27)20-25;1-2-6(13)11-3-8(4-11,5-12)14-7(9)10;/h8-9,11-15,17,19-20,22,24,30,34,37,45H,7,10,16,18,21,23H2,1-6H3,(H,44,48);2H,1,3-4H2;/t30?,34?,37-,41+;;/m0../s1
• InChIKey: RECBFGUSLDBZNR-GHWQNRCFSA-N
• XLogP: 6.60
• TPSA: 161.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.72
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6,6-difluoro-8-oxo-2-prop-2-enoyl-5-oxa-2-aza-7-indaspiro[3.4]octan-7-yl)-N-[(10S,16S)-34-ethyl-16-iodo-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-(6,6-difluoro-8-oxo-2-prop-2-enoyl-5-oxa-2-aza-7-indaspiro[3.4]octan-7-yl)-N-[(10S,16S)-34-ethyl-16-iodo-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methylbutanamide (CID 156736837) is (2S)-2-(6,6-difluoro-8-oxo-2-prop-2-enoyl-5-oxa-2-aza-7-indaspiro[3.4]octan-7-yl)-N-[(10S,16S)-34-ethyl-16-iodo-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-(6,6-difluoro-8-oxo-2-prop-2-enoyl-5-oxa-2-aza-7-indaspiro[3.4]octan-7-yl)-N-[(10S,16S)-34-ethyl-16-iodo-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-(6,6-difluoro-8-oxo-2-prop-2-enoyl-5-oxa-2-aza-7-indaspiro[3.4]octan-7-yl)-N-[(10S,16S)-34-ethyl-16-iodo-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methylbutanamide is C=CC(=O)N1CC2(C1)OC(F)(F)[In]([C@H](C(=O)NC1Cc3cccc(c3)-c3ccc4c(c3)c3c(n4CC)-c4cccnc4[C@@H](OC)C3C(C)(C)COC(=O)[C@@]3(I)CCCN(N3)C1=O)C(C)C)C2=O.

What is the InChIKey of (2S)-2-(6,6-difluoro-8-oxo-2-prop-2-enoyl-5-oxa-2-aza-7-indaspiro[3.4]octan-7-yl)-N-[(10S,16S)-34-ethyl-16-iodo-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methylbutanamide?

The InChIKey is RECBFGUSLDBZNR-GHWQNRCFSA-N. The full InChI is InChI=1S/C41H47IN5O5.C8H7F2NO3.In/c1-7-46-31-15-14-27-22-29(31)33-34(37(51-6)35-28(36(33)46)13-9-17-43-35)40(4,5)23-52-39(50)41(42)16-10-18-47(45-41)38(49)30(44-32(48)19-24(2)3)21-25-11-8-12-26(27)20-25;1-2-6(13)11-3-8(4-11,5-12)14-7(9)10;/h8-9,11-15,17,19-20,22,24,30,34,37,45H,7,10,16,18,21,23H2,1-6H3,(H,44,48);2H,1,3-4H2;/t30?,34?,37-,41+;;/m0../s1.

What are the key properties of (2S)-2-(6,6-difluoro-8-oxo-2-prop-2-enoyl-5-oxa-2-aza-7-indaspiro[3.4]octan-7-yl)-N-[(10S,16S)-34-ethyl-16-iodo-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methylbutanamide?

(2S)-2-(6,6-difluoro-8-oxo-2-prop-2-enoyl-5-oxa-2-aza-7-indaspiro[3.4]octan-7-yl)-N-[(10S,16S)-34-ethyl-16-iodo-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methylbutanamide has a molecular weight of 1134.72 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(6,6-difluoro-8-oxo-2-prop-2-enoyl-5-oxa-2-aza-7-indaspiro[3.4]octan-7-yl)-N-[(10S,16S)-34-ethyl-16-iodo-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methylbutanamide is sourced from PubChem (CID 156736837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).