(3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-8,18,18-trimethyl-9,15-dioxo-21-pyridin-3-yl-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]-N-methylpyrrolidine-3-carboxamide

C52H66N8O7 — CID 166115140

About (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-8,18,18-trimethyl-9,15-dioxo-21-pyridin-3-yl-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]-N-methylpyrrolidine-3-carboxamide

(3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-8,18,18-trimethyl-9,15-dioxo-21-pyridin-3-yl-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]-N-methylpyrrolidine-3-carboxamide (PubChem CID 166115140) has the molecular formula C52H66N8O7 and a molecular weight of 915.15 g/mol. Its IUPAC name is (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-8,18,18-trimethyl-9,15-dioxo-21-pyridin-3-yl-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]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-8,18,18-trimethyl-9,15-dioxo-21-pyridin-3-yl-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]-N-methylpyrrolidine-3-carboxamide
• PubChem CID: 166115140
• Molecular Formula: C52H66N8O7
• Molecular Weight: 915.15 g/mol
• Exact Mass: 914.51
• IUPAC Name: (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-8,18,18-trimethyl-9,15-dioxo-21-pyridin-3-yl-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]-N-methylpyrrolidine-3-carboxamide
• SMILES: CCn1c(-c2cccnc2)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(C)(NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CCN(C)C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H66N8O7/c1-10-59-43-18-17-35-27-40(43)41(46(59)36-14-11-20-53-30-36)29-51(4,5)32-67-49(65)42-15-12-22-60(55-42)50(66)52(6,28-34-24-38(35)26-39(61)25-34)54-47(63)45(33(2)3)57(9)48(64)37-19-23-58(31-37)44(62)16-13-21-56(7)8/h11,14,17-18,20,24-27,30,33,37,42,45,55,61H,10,12,15,19,21-23,28-29,31-32H2,1-9H3,(H,54,63)/t37-,42-,45-,52?/m0/s1
• InChIKey: UYGLHSHZEKXESL-OLUSNDHMSA-N
• XLogP: 5.03
• TPSA: 169.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.15
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-8,18,18-trimethyl-9,15-dioxo-21-pyridin-3-yl-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]-N-methylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-8,18,18-trimethyl-9,15-dioxo-21-pyridin-3-yl-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]-N-methylpyrrolidine-3-carboxamide (CID 166115140) is (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-8,18,18-trimethyl-9,15-dioxo-21-pyridin-3-yl-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]-N-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-8,18,18-trimethyl-9,15-dioxo-21-pyridin-3-yl-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]-N-methylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-8,18,18-trimethyl-9,15-dioxo-21-pyridin-3-yl-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]-N-methylpyrrolidine-3-carboxamide is CCn1c(-c2cccnc2)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(C)(NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CCN(C)C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-8,18,18-trimethyl-9,15-dioxo-21-pyridin-3-yl-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]-N-methylpyrrolidine-3-carboxamide?

The InChIKey is UYGLHSHZEKXESL-OLUSNDHMSA-N. The full InChI is InChI=1S/C52H66N8O7/c1-10-59-43-18-17-35-27-40(43)41(46(59)36-14-11-20-53-30-36)29-51(4,5)32-67-49(65)42-15-12-22-60(55-42)50(66)52(6,28-34-24-38(35)26-39(61)25-34)54-47(63)45(33(2)3)57(9)48(64)37-19-23-58(31-37)44(62)16-13-21-56(7)8/h11,14,17-18,20,24-27,30,33,37,42,45,55,61H,10,12,15,19,21-23,28-29,31-32H2,1-9H3,(H,54,63)/t37-,42-,45-,52?/m0/s1.

What are the key properties of (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-8,18,18-trimethyl-9,15-dioxo-21-pyridin-3-yl-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]-N-methylpyrrolidine-3-carboxamide?

(3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-8,18,18-trimethyl-9,15-dioxo-21-pyridin-3-yl-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]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 915.15 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-8,18,18-trimethyl-9,15-dioxo-21-pyridin-3-yl-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]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 166115140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).