(2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-ethynyl-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(29),3,5,20,23(27),24-heptaen-8-yl]-3-methylbutanamide

C47H58N6O6 — CID 171417420

About (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-ethynyl-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(29),3,5,20,23(27),24-heptaen-8-yl]-3-methylbutanamide

(2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-ethynyl-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(29),3,5,20,23(27),24-heptaen-8-yl]-3-methylbutanamide (PubChem CID 171417420) has the molecular formula C47H58N6O6 and a molecular weight of 803.02 g/mol. Its IUPAC name is (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-ethynyl-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(29),3,5,20,23(27),24-heptaen-8-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-ethynyl-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(29),3,5,20,23(27),24-heptaen-8-yl]-3-methylbutanamide
• PubChem CID: 171417420
• Molecular Formula: C47H58N6O6
• Molecular Weight: 803.02 g/mol
• Exact Mass: 802.44
• IUPAC Name: (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-ethynyl-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(29),3,5,20,23(27),24-heptaen-8-yl]-3-methylbutanamide
• SMILES: C#Cc1cc2cc(c1)-c1ccc3c(c1)c(c(-c1cccnc1[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]1CCCN(N1)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(C)=O)C2
• InChI: InChI=1S/C47H58N6O6/c1-11-31-21-32-23-34(22-31)33-17-18-40-36(25-33)37(43(52(40)12-2)35-15-13-19-48-41(35)29(5)58-10)26-47(7,8)27-59-46(57)38-16-14-20-53(50-38)45(56)39(24-32)49-44(55)42(28(3)4)51(9)30(6)54/h1,13,15,17-19,21-23,25,28-29,38-39,42,50H,12,14,16,20,24,26-27H2,2-10H3,(H,49,55)/t29-,38-,39-,42-/m0/s1
• InChIKey: JQGDMPSHYVJLMD-UFTNCSLPSA-N
• XLogP: 6.23
• TPSA: 135.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.02
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-ethynyl-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(29),3,5,20,23(27),24-heptaen-8-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-ethynyl-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(29),3,5,20,23(27),24-heptaen-8-yl]-3-methylbutanamide (CID 171417420) is (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-ethynyl-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(29),3,5,20,23(27),24-heptaen-8-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-ethynyl-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(29),3,5,20,23(27),24-heptaen-8-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-ethynyl-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(29),3,5,20,23(27),24-heptaen-8-yl]-3-methylbutanamide is C#Cc1cc2cc(c1)-c1ccc3c(c1)c(c(-c1cccnc1[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]1CCCN(N1)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(C)=O)C2.

What is the InChIKey of (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-ethynyl-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(29),3,5,20,23(27),24-heptaen-8-yl]-3-methylbutanamide?

The InChIKey is JQGDMPSHYVJLMD-UFTNCSLPSA-N. The full InChI is InChI=1S/C47H58N6O6/c1-11-31-21-32-23-34(22-31)33-17-18-40-36(25-33)37(43(52(40)12-2)35-15-13-19-48-41(35)29(5)58-10)26-47(7,8)27-59-46(57)38-16-14-20-53(50-38)45(56)39(24-32)49-44(55)42(28(3)4)51(9)30(6)54/h1,13,15,17-19,21-23,25,28-29,38-39,42,50H,12,14,16,20,24,26-27H2,2-10H3,(H,49,55)/t29-,38-,39-,42-/m0/s1.

What are the key properties of (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-ethynyl-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(29),3,5,20,23(27),24-heptaen-8-yl]-3-methylbutanamide?

(2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-ethynyl-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(29),3,5,20,23(27),24-heptaen-8-yl]-3-methylbutanamide has a molecular weight of 803.02 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-ethynyl-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(29),3,5,20,23(27),24-heptaen-8-yl]-3-methylbutanamide is sourced from PubChem (CID 171417420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).