(2S)-N-[(8S,14R)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[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-[methyl-[3-[(2,4,6-trimethoxyphenyl)iminomethylideneamino]propanoyl]amino]butanamide

C54H68N9O9+ — CID 165407271

About (2S)-N-[(8S,14R)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[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-[methyl-[3-[(2,4,6-trimethoxyphenyl)iminomethylideneamino]propanoyl]amino]butanamide

(2S)-N-[(8S,14R)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[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-[methyl-[3-[(2,4,6-trimethoxyphenyl)iminomethylideneamino]propanoyl]amino]butanamide (PubChem CID 165407271) has the molecular formula C54H68N9O9+ and a molecular weight of 987.19 g/mol. Its IUPAC name is (2S)-N-[(8S,14R)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[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-[methyl-[3-[(2,4,6-trimethoxyphenyl)iminomethylideneamino]propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,14R)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[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-[methyl-[3-[(2,4,6-trimethoxyphenyl)iminomethylideneamino]propanoyl]amino]butanamide
• PubChem CID: 165407271
• Molecular Formula: C54H68N9O9+
• Molecular Weight: 987.19 g/mol
• Exact Mass: 986.51
• IUPAC Name: (2S)-N-[(8S,14R)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[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-[methyl-[3-[(2,4,6-trimethoxyphenyl)iminomethylideneamino]propanoyl]amino]butanamide
• SMILES: CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCN=C=Nc1c(OC)cc(OC)cc1OC)C(=O)N1CCC[C@H](N1)[N+](=O)OCC(C)(C)C2
• InChI: InChI=1S/C54H67N9O9/c1-11-61-44-18-17-37-26-40(44)41(51(61)42-30-55-21-19-38(42)31-68-7)29-54(4,5)32-72-63(67)47-16-13-23-62(59-47)53(66)43(25-35-14-12-15-36(37)24-35)58-52(65)50(34(2)3)60(6)48(64)20-22-56-33-57-49-45(70-9)27-39(69-8)28-46(49)71-10/h12,14-15,17-19,21,24,26-28,30,34,43,47,50,59H,11,13,16,20,22-23,25,29,31-32H2,1-10H3/p+1/t43-,47+,50-/m0/s1
• InChIKey: SXNDRFBQNKVJHS-HRLZVNKASA-O
• XLogP: 7.71
• TPSA: 190.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.19
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S,14R)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[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-[methyl-[3-[(2,4,6-trimethoxyphenyl)iminomethylideneamino]propanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(8S,14R)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[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-[methyl-[3-[(2,4,6-trimethoxyphenyl)iminomethylideneamino]propanoyl]amino]butanamide (CID 165407271) is (2S)-N-[(8S,14R)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[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-[methyl-[3-[(2,4,6-trimethoxyphenyl)iminomethylideneamino]propanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(8S,14R)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[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-[methyl-[3-[(2,4,6-trimethoxyphenyl)iminomethylideneamino]propanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(8S,14R)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[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-[methyl-[3-[(2,4,6-trimethoxyphenyl)iminomethylideneamino]propanoyl]amino]butanamide is CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCN=C=Nc1c(OC)cc(OC)cc1OC)C(=O)N1CCC[C@H](N1)[N+](=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-N-[(8S,14R)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[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-[methyl-[3-[(2,4,6-trimethoxyphenyl)iminomethylideneamino]propanoyl]amino]butanamide?

The InChIKey is SXNDRFBQNKVJHS-HRLZVNKASA-O. The full InChI is InChI=1S/C54H67N9O9/c1-11-61-44-18-17-37-26-40(44)41(51(61)42-30-55-21-19-38(42)31-68-7)29-54(4,5)32-72-63(67)47-16-13-23-62(59-47)53(66)43(25-35-14-12-15-36(37)24-35)58-52(65)50(34(2)3)60(6)48(64)20-22-56-33-57-49-45(70-9)27-39(69-8)28-46(49)71-10/h12,14-15,17-19,21,24,26-28,30,34,43,47,50,59H,11,13,16,20,22-23,25,29,31-32H2,1-10H3/p+1/t43-,47+,50-/m0/s1.

What are the key properties of (2S)-N-[(8S,14R)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[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-[methyl-[3-[(2,4,6-trimethoxyphenyl)iminomethylideneamino]propanoyl]amino]butanamide?

(2S)-N-[(8S,14R)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[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-[methyl-[3-[(2,4,6-trimethoxyphenyl)iminomethylideneamino]propanoyl]amino]butanamide has a molecular weight of 987.19 g/mol, XLogP of 7.71, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,14R)-22-ethyl-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[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-[methyl-[3-[(2,4,6-trimethoxyphenyl)iminomethylideneamino]propanoyl]amino]butanamide is sourced from PubChem (CID 165407271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).