(2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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

C44H56N6O7 — CID 159929753

About (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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 159929753) has the molecular formula C44H56N6O7 and a molecular weight of 780.97 g/mol. Its IUPAC name is (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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: 159929753
• Molecular Formula: C44H56N6O7
• Molecular Weight: 780.97 g/mol
• Exact Mass: 780.42
• IUPAC Name: (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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(-c2cccnc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(C)=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C44H56N6O7/c1-9-49-38-15-14-29-22-33(38)34(40(49)32-12-10-16-45-37(32)24-56-8)23-44(5,6)25-57-43(55)35-13-11-17-50(47-35)42(54)36(20-28-18-30(29)21-31(52)19-28)46-41(53)39(26(2)3)48(7)27(4)51/h10,12,14-16,18-19,21-22,26,35-36,39,47,52H,9,11,13,17,20,23-25H2,1-8H3,(H,46,53)/t35-,36-,39-/m0/s1
• InChIKey: QBPCCGGHDVECKE-YFTHYISFSA-N
• XLogP: 5.39
• TPSA: 155.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.97
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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 159929753) is (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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(-c2cccnc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(C)=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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 QBPCCGGHDVECKE-YFTHYISFSA-N. The full InChI is InChI=1S/C44H56N6O7/c1-9-49-38-15-14-29-22-33(38)34(40(49)32-12-10-16-45-37(32)24-56-8)23-44(5,6)25-57-43(55)35-13-11-17-50(47-35)42(54)36(20-28-18-30(29)21-31(52)19-28)46-41(53)39(26(2)3)48(7)27(4)51/h10,12,14-16,18-19,21-22,26,35-36,39,47,52H,9,11,13,17,20,23-25H2,1-8H3,(H,46,53)/t35-,36-,39-/m0/s1.

What are the key properties of (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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 780.97 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[acetyl(methyl)amino]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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 159929753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).