(2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[5-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-2-[(1S)-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]-N-methyloxolane-2-carboxamide

C62H78N8O10 — CID 178104416

About (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[5-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-2-[(1S)-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]-N-methyloxolane-2-carboxamide

(2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[5-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-2-[(1S)-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]-N-methyloxolane-2-carboxamide (PubChem CID 178104416) has the molecular formula C62H78N8O10 and a molecular weight of 1095.35 g/mol. Its IUPAC name is (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[5-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-2-[(1S)-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]-N-methyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[5-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-2-[(1S)-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]-N-methyloxolane-2-carboxamide
• PubChem CID: 178104416
• Molecular Formula: C62H78N8O10
• Molecular Weight: 1095.35 g/mol
• Exact Mass: 1094.58
• IUPAC Name: (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[5-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-2-[(1S)-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]-N-methyloxolane-2-carboxamide
• SMILES: CCn1c(-c2cc(C#CCN3CCO[C@H](CO)C3)cnc2[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@@H]1OCC[C@@H]1c1ccc(N)cc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C62H78N8O10/c1-9-69-53-19-16-42-31-48(53)50(56(69)49-28-39(33-64-54(49)38(4)77-8)12-10-21-68-23-25-78-46(34-68)35-71)32-62(5,6)36-80-61(76)51-13-11-22-70(66-51)59(74)52(29-40-26-43(42)30-45(72)27-40)65-58(73)55(37(2)3)67(7)60(75)57-47(20-24-79-57)41-14-17-44(63)18-15-41/h14-19,26-28,30-31,33,37-38,46-47,51-52,55,57,66,71-72H,9,11,13,20-25,29,32,34-36,63H2,1-8H3,(H,65,73)/t38-,46-,47+,51-,52-,55-,57+/m0/s1
• InChIKey: BMFJUMFMYWRHCA-YLDSFYRQSA-N
• XLogP: 6.13
• TPSA: 223.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.35
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[5-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-2-[(1S)-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]-N-methyloxolane-2-carboxamide?

The IUPAC name of (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[5-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-2-[(1S)-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]-N-methyloxolane-2-carboxamide (CID 178104416) is (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[5-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-2-[(1S)-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]-N-methyloxolane-2-carboxamide.

What is the SMILES notation for (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[5-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-2-[(1S)-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]-N-methyloxolane-2-carboxamide?

The canonical SMILES for (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[5-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-2-[(1S)-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]-N-methyloxolane-2-carboxamide is CCn1c(-c2cc(C#CCN3CCO[C@H](CO)C3)cnc2[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@@H]1OCC[C@@H]1c1ccc(N)cc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[5-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-2-[(1S)-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]-N-methyloxolane-2-carboxamide?

The InChIKey is BMFJUMFMYWRHCA-YLDSFYRQSA-N. The full InChI is InChI=1S/C62H78N8O10/c1-9-69-53-19-16-42-31-48(53)50(56(69)49-28-39(33-64-54(49)38(4)77-8)12-10-21-68-23-25-78-46(34-68)35-71)32-62(5,6)36-80-61(76)51-13-11-22-70(66-51)59(74)52(29-40-26-43(42)30-45(72)27-40)65-58(73)55(37(2)3)67(7)60(75)57-47(20-24-79-57)41-14-17-44(63)18-15-41/h14-19,26-28,30-31,33,37-38,46-47,51-52,55,57,66,71-72H,9,11,13,20-25,29,32,34-36,63H2,1-8H3,(H,65,73)/t38-,46-,47+,51-,52-,55-,57+/m0/s1.

What are the key properties of (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[5-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-2-[(1S)-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]-N-methyloxolane-2-carboxamide?

(2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[5-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-2-[(1S)-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]-N-methyloxolane-2-carboxamide has a molecular weight of 1095.35 g/mol, XLogP of 6.13, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[5-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-2-[(1S)-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]-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 178104416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).