2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]piperidin-4-yl]oxymethyl]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide

C54H78N8O8 — CID 170074390

About 2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]piperidin-4-yl]oxymethyl]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide

2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]piperidin-4-yl]oxymethyl]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide (PubChem CID 170074390) has the molecular formula C54H78N8O8 and a molecular weight of 967.27 g/mol. Its IUPAC name is 2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]piperidin-4-yl]oxymethyl]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]piperidin-4-yl]oxymethyl]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide
• PubChem CID: 170074390
• Molecular Formula: C54H78N8O8
• Molecular Weight: 967.27 g/mol
• Exact Mass: 966.59
• IUPAC Name: 2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]piperidin-4-yl]oxymethyl]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)N1CCO[C@@H](C[C@H](NC(=O)C(COC3CCN(C(=O)C#CC(C)(C)N(C)C)CC3)C(C)C)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1
• InChI: InChI=1S/C54H78N8O8/c1-12-61-46-18-17-37-29-41(46)42(49(61)40-15-13-23-55-48(40)36(4)67-11)31-53(5,6)34-70-52(66)44-16-14-24-62(57-44)51(65)45(30-39-32-60(37)27-28-68-39)56-50(64)43(35(2)3)33-69-38-20-25-59(26-21-38)47(63)19-22-54(7,8)58(9)10/h13,15,17-18,23,29,35-36,38-39,43-45,57H,12,14,16,20-21,24-28,30-34H2,1-11H3,(H,56,64)/t36-,39-,43?,44-,45-/m0/s1
• InChIKey: JTESRHWHAFYFGF-SIFQVGNESA-N
• XLogP: 5.76
• TPSA: 160.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.27
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]piperidin-4-yl]oxymethyl]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide?

The IUPAC name of 2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]piperidin-4-yl]oxymethyl]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide (CID 170074390) is 2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]piperidin-4-yl]oxymethyl]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide.

What is the SMILES notation for 2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]piperidin-4-yl]oxymethyl]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide?

The canonical SMILES for 2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]piperidin-4-yl]oxymethyl]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)N1CCO[C@@H](C[C@H](NC(=O)C(COC3CCN(C(=O)C#CC(C)(C)N(C)C)CC3)C(C)C)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1.

What is the InChIKey of 2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]piperidin-4-yl]oxymethyl]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide?

The InChIKey is JTESRHWHAFYFGF-SIFQVGNESA-N. The full InChI is InChI=1S/C54H78N8O8/c1-12-61-46-18-17-37-29-41(46)42(49(61)40-15-13-23-55-48(40)36(4)67-11)31-53(5,6)34-70-52(66)44-16-14-24-62(57-44)51(65)45(30-39-32-60(37)27-28-68-39)56-50(64)43(35(2)3)33-69-38-20-25-59(26-21-38)47(63)19-22-54(7,8)58(9)10/h13,15,17-18,23,29,35-36,38-39,43-45,57H,12,14,16,20-21,24-28,30-34H2,1-11H3,(H,56,64)/t36-,39-,43?,44-,45-/m0/s1.

What are the key properties of 2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]piperidin-4-yl]oxymethyl]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide?

2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]piperidin-4-yl]oxymethyl]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide has a molecular weight of 967.27 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]piperidin-4-yl]oxymethyl]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide is sourced from PubChem (CID 170074390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).