(2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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

C61H80N8O10S — CID 178104404

About (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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)-21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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 178104404) has the molecular formula C61H80N8O10S and a molecular weight of 1117.42 g/mol. Its IUPAC name is (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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)-21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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: 178104404
• Molecular Formula: C61H80N8O10S
• Molecular Weight: 1117.42 g/mol
• Exact Mass: 1116.57
• IUPAC Name: (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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(CCCN3CCS(=O)(=O)CC3)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/C61H80N8O10S/c1-9-68-52-19-16-42-33-47(52)49(55(68)48-30-39(35-63-53(48)38(4)77-8)12-10-21-67-23-26-80(75,76)27-24-67)34-61(5,6)36-79-60(74)50-13-11-22-69(65-50)58(72)51(31-40-28-43(42)32-45(70)29-40)64-57(71)54(37(2)3)66(7)59(73)56-46(20-25-78-56)41-14-17-44(62)18-15-41/h14-19,28-30,32-33,35,37-38,46,50-51,54,56,65,70H,9-13,20-27,31,34,36,62H2,1-8H3,(H,64,71)/t38-,46+,50-,51-,54-,56+/m0/s1
• InChIKey: CNDHYOIFADUTJF-PCHARNDMSA-N
• XLogP: 6.75
• TPSA: 227.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.42
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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)-21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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 178104404) is (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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)-21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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)-21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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(CCCN3CCS(=O)(=O)CC3)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)-21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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 CNDHYOIFADUTJF-PCHARNDMSA-N. The full InChI is InChI=1S/C61H80N8O10S/c1-9-68-52-19-16-42-33-47(52)49(55(68)48-30-39(35-63-53(48)38(4)77-8)12-10-21-67-23-26-80(75,76)27-24-67)34-61(5,6)36-79-60(74)50-13-11-22-69(65-50)58(72)51(31-40-28-43(42)32-45(70)29-40)64-57(71)54(37(2)3)66(7)59(73)56-46(20-25-78-56)41-14-17-44(62)18-15-41/h14-19,28-30,32-33,35,37-38,46,50-51,54,56,65,70H,9-13,20-27,31,34,36,62H2,1-8H3,(H,64,71)/t38-,46+,50-,51-,54-,56+/m0/s1.

What are the key properties of (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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)-21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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 1117.42 g/mol, XLogP of 6.75, 14 rotatable bonds, 4 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)-21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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 178104404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).