(2S)-2-[(5R)-7-[[(2R)-aziridin-2-yl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(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]-3-methylbutanamide

C51H68N9O7+ — CID 162762336

About (2S)-2-[(5R)-7-[[(2R)-aziridin-2-yl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(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]-3-methylbutanamide

(2S)-2-[(5R)-7-[[(2R)-aziridin-2-yl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(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]-3-methylbutanamide (PubChem CID 162762336) has the molecular formula C51H68N9O7+ and a molecular weight of 919.16 g/mol. Its IUPAC name is (2S)-2-[(5R)-7-[[(2R)-aziridin-2-yl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(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]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5R)-7-[[(2R)-aziridin-2-yl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(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]-3-methylbutanamide
• PubChem CID: 162762336
• Molecular Formula: C51H68N9O7+
• Molecular Weight: 919.16 g/mol
• Exact Mass: 918.52
• IUPAC Name: (2S)-2-[(5R)-7-[[(2R)-aziridin-2-yl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(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]-3-methylbutanamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@@]3(CCN(C[C@H]4CN4)C3)C1=O)C(=O)N1CCC[C@H](N1)[N+](=O)OCC(C)(C)C2
• InChI: InChI=1S/C51H67N9O7/c1-8-57-42-14-13-34-25-39(42)40(46(57)38-11-9-17-52-44(38)32(4)66-7)26-50(5,6)30-67-60(65)43-12-10-18-59(55-43)48(63)41(23-33-21-35(34)24-37(61)22-33)54-47(62)45(31(2)3)58-20-16-51(49(58)64)15-19-56(29-51)28-36-27-53-36/h9,11,13-14,17,21-22,24-25,31-32,36,41,43,45,53,55H,8,10,12,15-16,18-20,23,26-30H2,1-7H3,(H-,54,61,62)/p+1/t32-,36+,41-,43+,45-,51+/m0/s1
• InChIKey: INGUZERATXORDE-DHXLLQLQSA-O
• XLogP: 5.50
• TPSA: 183.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.16
LogP ≤ 5	5.50
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 (2S)-2-[(5R)-7-[[(2R)-aziridin-2-yl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(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]-3-methylbutanamide?

The IUPAC name of (2S)-2-[(5R)-7-[[(2R)-aziridin-2-yl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(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]-3-methylbutanamide (CID 162762336) is (2S)-2-[(5R)-7-[[(2R)-aziridin-2-yl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(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]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[(5R)-7-[[(2R)-aziridin-2-yl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(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]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[(5R)-7-[[(2R)-aziridin-2-yl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(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]-3-methylbutanamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@@]3(CCN(C[C@H]4CN4)C3)C1=O)C(=O)N1CCC[C@H](N1)[N+](=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-2-[(5R)-7-[[(2R)-aziridin-2-yl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(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]-3-methylbutanamide?

The InChIKey is INGUZERATXORDE-DHXLLQLQSA-O. The full InChI is InChI=1S/C51H67N9O7/c1-8-57-42-14-13-34-25-39(42)40(46(57)38-11-9-17-52-44(38)32(4)66-7)26-50(5,6)30-67-60(65)43-12-10-18-59(55-43)48(63)41(23-33-21-35(34)24-37(61)22-33)54-47(62)45(31(2)3)58-20-16-51(49(58)64)15-19-56(29-51)28-36-27-53-36/h9,11,13-14,17,21-22,24-25,31-32,36,41,43,45,53,55H,8,10,12,15-16,18-20,23,26-30H2,1-7H3,(H-,54,61,62)/p+1/t32-,36+,41-,43+,45-,51+/m0/s1.

What are the key properties of (2S)-2-[(5R)-7-[[(2R)-aziridin-2-yl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(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]-3-methylbutanamide?

(2S)-2-[(5R)-7-[[(2R)-aziridin-2-yl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(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]-3-methylbutanamide has a molecular weight of 919.16 g/mol, XLogP of 5.50, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5R)-7-[[(2R)-aziridin-2-yl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(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]-3-methylbutanamide is sourced from PubChem (CID 162762336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).