(2S)-N-[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-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-methyl-2-(methylamino)butanamide

C52H76N6O5Si — CID 159507577

About (2S)-N-[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-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-methyl-2-(methylamino)butanamide

(2S)-N-[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-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-methyl-2-(methylamino)butanamide (PubChem CID 159507577) has the molecular formula C52H76N6O5Si and a molecular weight of 893.30 g/mol. Its IUPAC name is (2S)-N-[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-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-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-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-methyl-2-(methylamino)butanamide
• PubChem CID: 159507577
• Molecular Formula: C52H76N6O5Si
• Molecular Weight: 893.30 g/mol
• Exact Mass: 892.56
• IUPAC Name: (2S)-N-[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-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-methyl-2-(methylamino)butanamide
• SMILES: CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(cc(O[Si](C(C)C)(C(C)C)C(C)C)c1)C[C@H](NC(=O)[C@@H](NC)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H76N6O5Si/c1-15-57-45-21-20-37-28-41(45)42(48(57)40-18-16-22-54-46(40)31(2)3)29-52(12,13)30-62-51(61)43-19-17-23-58(56-43)50(60)44(55-49(59)47(53-14)32(4)5)26-36-24-38(37)27-39(25-36)63-64(33(6)7,34(8)9)35(10)11/h16,18,20-22,24-25,27-28,31-35,43-44,47,53,56H,15,17,19,23,26,29-30H2,1-14H3,(H,55,59)/t43-,44-,47-/m0/s1
• InChIKey: AQWPQBWRDBPMQP-NVVQJRFUSA-N
• XLogP: 9.96
• TPSA: 126.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.30
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-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-methyl-2-(methylamino)butanamide?

The IUPAC name of (2S)-N-[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-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-methyl-2-(methylamino)butanamide (CID 159507577) is (2S)-N-[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-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-methyl-2-(methylamino)butanamide.

What is the SMILES notation for (2S)-N-[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-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-methyl-2-(methylamino)butanamide?

The canonical SMILES for (2S)-N-[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-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-methyl-2-(methylamino)butanamide is CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(cc(O[Si](C(C)C)(C(C)C)C(C)C)c1)C[C@H](NC(=O)[C@@H](NC)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-N-[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-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-methyl-2-(methylamino)butanamide?

The InChIKey is AQWPQBWRDBPMQP-NVVQJRFUSA-N. The full InChI is InChI=1S/C52H76N6O5Si/c1-15-57-45-21-20-37-28-41(45)42(48(57)40-18-16-22-54-46(40)31(2)3)29-52(12,13)30-62-51(61)43-19-17-23-58(56-43)50(60)44(55-49(59)47(53-14)32(4)5)26-36-24-38(37)27-39(25-36)63-64(33(6)7,34(8)9)35(10)11/h16,18,20-22,24-25,27-28,31-35,43-44,47,53,56H,15,17,19,23,26,29-30H2,1-14H3,(H,55,59)/t43-,44-,47-/m0/s1.

What are the key properties of (2S)-N-[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-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-methyl-2-(methylamino)butanamide?

(2S)-N-[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-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-methyl-2-(methylamino)butanamide has a molecular weight of 893.30 g/mol, XLogP of 9.96, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-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-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 159507577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).