(2S)-2-[[(3S)-1-[2-(dimethylamino)acetyl]pyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-28-iodo-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

C52H69IInN7O8 — CID 171516755

About (2S)-2-[[(3S)-1-[2-(dimethylamino)acetyl]pyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-28-iodo-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)-1-[2-(dimethylamino)acetyl]pyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-28-iodo-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 171516755) has the molecular formula C52H69IInN7O8 and a molecular weight of 1161.89 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-[2-(dimethylamino)acetyl]pyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-28-iodo-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)-1-[2-(dimethylamino)acetyl]pyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-28-iodo-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: 171516755
• Molecular Formula: C52H69IInN7O8
• Molecular Weight: 1161.89 g/mol
• Exact Mass: 1161.33
• IUPAC Name: (2S)-2-[[(3S)-1-[2-(dimethylamino)acetyl]pyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-28-iodo-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: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)[In](C)C(=O)[C@H]1CCN(C(=O)CN(C)C)C1)C(=O)N1CCC[C@@H](C(=O)OCC(C)(C)C2)N1I
• InChI: InChI=1S/C42H51IN5O6.C9H15N2O2.CH3.In/c1-8-46-35-14-13-28-22-32(35)33(39(46)31-11-9-15-44-38(31)26(4)53-7)23-42(5,6)24-54-41(52)36-12-10-16-47(48(36)43)40(51)34(45-37(50)17-25(2)3)20-27-18-29(28)21-30(49)19-27;1-10(2)6-9(13)11-4-3-8(5-11)7-12;;/h9,11,13-15,17-19,21-22,25-26,34,36,49H,8,10,12,16,20,23-24H2,1-7H3,(H,45,50);8H,3-6H2,1-2H3;1H3;/t26-,34-,36-;8-;;/m00../s1
• InChIKey: KSENACSTKNHFPW-JWSVNUATSA-N
• XLogP: 7.18
• TPSA: 166.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.89
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-[2-(dimethylamino)acetyl]pyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-28-iodo-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)-1-[2-(dimethylamino)acetyl]pyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-28-iodo-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 171516755) is (2S)-2-[[(3S)-1-[2-(dimethylamino)acetyl]pyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-28-iodo-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)-1-[2-(dimethylamino)acetyl]pyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-28-iodo-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)-1-[2-(dimethylamino)acetyl]pyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-28-iodo-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 CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)[In](C)C(=O)[C@H]1CCN(C(=O)CN(C)C)C1)C(=O)N1CCC[C@@H](C(=O)OCC(C)(C)C2)N1I.

What is the InChIKey of (2S)-2-[[(3S)-1-[2-(dimethylamino)acetyl]pyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-28-iodo-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 KSENACSTKNHFPW-JWSVNUATSA-N. The full InChI is InChI=1S/C42H51IN5O6.C9H15N2O2.CH3.In/c1-8-46-35-14-13-28-22-32(35)33(39(46)31-11-9-15-44-38(31)26(4)53-7)23-42(5,6)24-54-41(52)36-12-10-16-47(48(36)43)40(51)34(45-37(50)17-25(2)3)20-27-18-29(28)21-30(49)19-27;1-10(2)6-9(13)11-4-3-8(5-11)7-12;;/h9,11,13-15,17-19,21-22,25-26,34,36,49H,8,10,12,16,20,23-24H2,1-7H3,(H,45,50);8H,3-6H2,1-2H3;1H3;/t26-,34-,36-;8-;;/m00../s1.

What are the key properties of (2S)-2-[[(3S)-1-[2-(dimethylamino)acetyl]pyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-28-iodo-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)-1-[2-(dimethylamino)acetyl]pyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-28-iodo-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 1161.89 g/mol, XLogP of 7.18, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S)-1-[2-(dimethylamino)acetyl]pyrrolidine-3-carbonyl]-methylindiganyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-28-iodo-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 171516755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).