(2R)-1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpyrrolidine-2-carboxamide

C51H68N9O8+ — CID 162763652

About (2R)-1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpyrrolidine-2-carboxamide

(2R)-1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpyrrolidine-2-carboxamide (PubChem CID 162763652) has the molecular formula C51H68N9O8+ and a molecular weight of 935.16 g/mol. Its IUPAC name is (2R)-1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 162763652
• Molecular Formula: C51H68N9O8+
• Molecular Weight: 935.16 g/mol
• Exact Mass: 934.52
• IUPAC Name: (2R)-1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpyrrolidine-2-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@]1(C)CCCN1C(=O)[C@@H]1CN1)C(=O)N1CCC[C@H](N1)[N+](=O)OCC(C)(C)C2
• InChI: InChI=1S/C51H67N9O8/c1-10-57-41-17-16-33-26-37(41)38(45(57)36-14-11-19-52-43(36)31(4)67-9)27-50(5,6)29-68-60(66)42-15-12-21-59(55-42)48(64)39(24-32-22-34(33)25-35(61)23-32)54-46(62)44(30(2)3)56(8)49(65)51(7)18-13-20-58(51)47(63)40-28-53-40/h11,14,16-17,19,22-23,25-26,30-31,39-40,42,44,53,55H,10,12-13,15,18,20-21,24,27-29H2,1-9H3,(H-,54,61,62)/p+1/t31-,39-,40-,42+,44-,51+/m0/s1
• InChIKey: QOFILDMBCIGYQM-DXFMNEDESA-O
• XLogP: 5.41
• TPSA: 200.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.16
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpyrrolidine-2-carboxamide (CID 162763652) is (2R)-1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpyrrolidine-2-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@]1(C)CCCN1C(=O)[C@@H]1CN1)C(=O)N1CCC[C@H](N1)[N+](=O)OCC(C)(C)C2.

What is the InChIKey of (2R)-1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpyrrolidine-2-carboxamide?

The InChIKey is QOFILDMBCIGYQM-DXFMNEDESA-O. The full InChI is InChI=1S/C51H67N9O8/c1-10-57-41-17-16-33-26-37(41)38(45(57)36-14-11-19-52-43(36)31(4)67-9)27-50(5,6)29-68-60(66)42-15-12-21-59(55-42)48(64)39(24-32-22-34(33)25-35(61)23-32)54-46(62)44(30(2)3)56(8)49(65)51(7)18-13-20-58(51)47(63)40-28-53-40/h11,14,16-17,19,22-23,25-26,30-31,39-40,42,44,53,55H,10,12-13,15,18,20-21,24,27-29H2,1-9H3,(H-,54,61,62)/p+1/t31-,39-,40-,42+,44-,51+/m0/s1.

What are the key properties of (2R)-1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpyrrolidine-2-carboxamide?

(2R)-1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpyrrolidine-2-carboxamide has a molecular weight of 935.16 g/mol, XLogP of 5.41, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 162763652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).