(2S)-2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-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-methylbutanamide

C52H64N9O6+ — CID 166145289

About (2S)-2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-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-methylbutanamide

(2S)-2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-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-methylbutanamide (PubChem CID 166145289) has the molecular formula C52H64N9O6+ and a molecular weight of 911.14 g/mol. Its IUPAC name is (2S)-2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-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-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-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-methylbutanamide
• PubChem CID: 166145289
• Molecular Formula: C52H64N9O6+
• Molecular Weight: 911.14 g/mol
• Exact Mass: 910.50
• IUPAC Name: (2S)-2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-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-methylbutanamide
• SMILES: CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCN=C=NCc1ccccc1)C(=O)N1CCC[C@H](N1)[N+](=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H63N9O6/c1-8-59-45-20-19-39-28-41(45)42(49(59)43-31-53-23-21-40(43)32-66-7)29-52(4,5)33-67-61(65)46-18-13-25-60(57-46)51(64)44(27-37-16-12-17-38(39)26-37)56-50(63)48(35(2)3)58(6)47(62)22-24-54-34-55-30-36-14-10-9-11-15-36/h9-12,14-17,19-21,23,26,28,31,35,44,46,48,57H,8,13,18,22,24-25,27,29-30,32-33H2,1-7H3/p+1/t44-,46+,48-/m0/s1
• InChIKey: YDINOACNSCDSBF-VDHDMMROSA-O
• XLogP: 7.56
• TPSA: 162.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.14
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-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-methylbutanamide?

The IUPAC name of (2S)-2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-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-methylbutanamide (CID 166145289) is (2S)-2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-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-methylbutanamide.

What is the SMILES notation for (2S)-2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-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-methylbutanamide?

The canonical SMILES for (2S)-2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-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-methylbutanamide is CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCN=C=NCc1ccccc1)C(=O)N1CCC[C@H](N1)[N+](=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-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-methylbutanamide?

The InChIKey is YDINOACNSCDSBF-VDHDMMROSA-O. The full InChI is InChI=1S/C52H63N9O6/c1-8-59-45-20-19-39-28-41(45)42(49(59)43-31-53-23-21-40(43)32-66-7)29-52(4,5)33-67-61(65)46-18-13-25-60(57-46)51(64)44(27-37-16-12-17-38(39)26-37)56-50(63)48(35(2)3)58(6)47(62)22-24-54-34-55-30-36-14-10-9-11-15-36/h9-12,14-17,19-21,23,26,28,31,35,44,46,48,57H,8,13,18,22,24-25,27,29-30,32-33H2,1-7H3/p+1/t44-,46+,48-/m0/s1.

What are the key properties of (2S)-2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-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-methylbutanamide?

(2S)-2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-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-methylbutanamide has a molecular weight of 911.14 g/mol, XLogP of 7.56, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(benzyliminomethylideneamino)propanoyl-methylamino]-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-methylbutanamide is sourced from PubChem (CID 166145289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).