(2S)-2-[[(3S)-4,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide

C53H69InN6O7 — CID 168983362

About (2S)-2-[[(3S)-4,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide

(2S)-2-[[(3S)-4,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide (PubChem CID 168983362) has the molecular formula C53H69InN6O7 and a molecular weight of 1016.99 g/mol. Its IUPAC name is (2S)-2-[[(3S)-4,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(3S)-4,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide
• PubChem CID: 168983362
• Molecular Formula: C53H69InN6O7
• Molecular Weight: 1016.99 g/mol
• Exact Mass: 1016.43
• IUPAC Name: (2S)-2-[[(3S)-4,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide
• SMILES: C=CC(=O)N1C[C@@H](C(=O)[In](C)[C@H](C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C(C)(C)C1
• InChI: InChI=1S/C42H52N5O5.C10H14NO2.CH3.In/c1-8-46-36-17-16-30-23-32(36)33(39(46)31-14-10-18-43-38(31)27(4)51-7)24-42(5,6)25-52-41(50)34-15-11-19-47(45-34)40(49)35(44-37(48)20-26(2)3)22-28-12-9-13-29(30)21-28;1-4-9(13)11-5-8(6-12)10(2,3)7-11;;/h9-10,12-14,16-18,20-21,23,26-27,34-35,45H,8,11,15,19,22,24-25H2,1-7H3,(H,44,48);4,8H,1,5,7H2,2-3H3;1H3;/t27-,34-,35-;8-;;/m00../s1
• InChIKey: FKPHDFVLEXLFFV-NZJCYLKQSA-N
• XLogP: 7.68
• TPSA: 152.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.99
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-4,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[(3S)-4,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide (CID 168983362) is (2S)-2-[[(3S)-4,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[(3S)-4,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[(3S)-4,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide is C=CC(=O)N1C[C@@H](C(=O)[In](C)[C@H](C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C(C)(C)C1.

What is the InChIKey of (2S)-2-[[(3S)-4,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide?

The InChIKey is FKPHDFVLEXLFFV-NZJCYLKQSA-N. The full InChI is InChI=1S/C42H52N5O5.C10H14NO2.CH3.In/c1-8-46-36-17-16-30-23-32(36)33(39(46)31-14-10-18-43-38(31)27(4)51-7)24-42(5,6)25-52-41(50)34-15-11-19-47(45-34)40(49)35(44-37(48)20-26(2)3)22-28-12-9-13-29(30)21-28;1-4-9(13)11-5-8(6-12)10(2,3)7-11;;/h9-10,12-14,16-18,20-21,23,26-27,34-35,45H,8,11,15,19,22,24-25H2,1-7H3,(H,44,48);4,8H,1,5,7H2,2-3H3;1H3;/t27-,34-,35-;8-;;/m00../s1.

What are the key properties of (2S)-2-[[(3S)-4,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide?

(2S)-2-[[(3S)-4,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide has a molecular weight of 1016.99 g/mol, XLogP of 7.68, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S)-4,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide is sourced from PubChem (CID 168983362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).