N-[1-[[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-1-formyl-N-methylpyrrolidine-3-carboxamide;N,N,2-trimethylpropan-2-amine

C₅₅H₇₈N₈O₈ — CID 171516582

About N-[1-[[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-1-formyl-N-methylpyrrolidine-3-carboxamide;N,N,2-trimethylpropan-2-amine

N-[1-[[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-1-formyl-N-methylpyrrolidine-3-carboxamide;N,N,2-trimethylpropan-2-amine (PubChem CID 171516582) has the molecular formula C₅₅H₇₈N₈O₈ and a molecular weight of 979.28 g/mol. Its IUPAC name is N-[1-[[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-1-formyl-N-methylpyrrolidine-3-carboxamide;N,N,2-trimethylpropan-2-amine.

Molecular Properties

• Compound Name: N-[1-[[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-1-formyl-N-methylpyrrolidine-3-carboxamide;N,N,2-trimethylpropan-2-amine
• PubChem CID: 171516582
• Molecular Formula: C₅₅H₇₈N₈O₈
• Molecular Weight: 979.28 g/mol
• Exact Mass: 978.59
• IUPAC Name: N-[1-[[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-1-formyl-N-methylpyrrolidine-3-carboxamide;N,N,2-trimethylpropan-2-amine
• SMILES: CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(NC(=O)C(C(C)C)N(C)C(=O)C1CCN(C=O)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CN(C)C(C)(C)C
• InChI: InChI=1S/C49H63N7O8.C6H15N/c1-9-55-41-15-14-32-24-37(41)38(44(55)36-12-10-17-50-42(36)30(4)63-8)25-49(5,6)27-64-48(62)39-13-11-18-56(52-39)47(61)40(22-31-20-34(32)23-35(58)21-31)51-45(59)43(29(2)3)53(7)46(60)33-16-19-54(26-33)28-57;1-6(2,3)7(4)5/h10,12,14-15,17,20-21,23-24,28-30,33,39-40,43,52,58H,9,11,13,16,18-19,22,25-27H2,1-8H3,(H,51,59);1-5H3/t30?,33?,39-,40?,43?;/m0./s1
• InChIKey: GXRVSRBFGHIFMQ-XDPXBYDYSA-N
• XLogP: 6.76
• TPSA: 178.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.28
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-1-formyl-N-methylpyrrolidine-3-carboxamide;N,N,2-trimethylpropan-2-amine?

The IUPAC name of N-[1-[[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-1-formyl-N-methylpyrrolidine-3-carboxamide;N,N,2-trimethylpropan-2-amine (CID 171516582) is N-[1-[[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-1-formyl-N-methylpyrrolidine-3-carboxamide;N,N,2-trimethylpropan-2-amine.

What is the SMILES notation for N-[1-[[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-1-formyl-N-methylpyrrolidine-3-carboxamide;N,N,2-trimethylpropan-2-amine?

The canonical SMILES for N-[1-[[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-1-formyl-N-methylpyrrolidine-3-carboxamide;N,N,2-trimethylpropan-2-amine is CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(NC(=O)C(C(C)C)N(C)C(=O)C1CCN(C=O)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CN(C)C(C)(C)C.

What is the InChIKey of N-[1-[[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-1-formyl-N-methylpyrrolidine-3-carboxamide;N,N,2-trimethylpropan-2-amine?

The InChIKey is GXRVSRBFGHIFMQ-XDPXBYDYSA-N. The full InChI is InChI=1S/C49H63N7O8.C6H15N/c1-9-55-41-15-14-32-24-37(41)38(44(55)36-12-10-17-50-42(36)30(4)63-8)25-49(5,6)27-64-48(62)39-13-11-18-56(52-39)47(61)40(22-31-20-34(32)23-35(58)21-31)51-45(59)43(29(2)3)53(7)46(60)33-16-19-54(26-33)28-57;1-6(2,3)7(4)5/h10,12,14-15,17,20-21,23-24,28-30,33,39-40,43,52,58H,9,11,13,16,18-19,22,25-27H2,1-8H3,(H,51,59);1-5H3/t30?,33?,39-,40?,43?;/m0./s1.

What are the key properties of N-[1-[[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-1-formyl-N-methylpyrrolidine-3-carboxamide;N,N,2-trimethylpropan-2-amine?

N-[1-[[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-1-formyl-N-methylpyrrolidine-3-carboxamide;N,N,2-trimethylpropan-2-amine has a molecular weight of 979.28 g/mol, XLogP of 6.76, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(14S)-22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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]amino]-3-methyl-1-oxobutan-2-yl]-1-formyl-N-methylpyrrolidine-3-carboxamide;N,N,2-trimethylpropan-2-amine is sourced from PubChem (CID 171516582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171516582 — identifiers, structure, computed properties (public domain)

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