(2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-21-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-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

C64H79N9O10S — CID 178104286

About (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-21-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-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-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-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 178104286) has the molecular formula C64H79N9O10S and a molecular weight of 1166.46 g/mol. Its IUPAC name is (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-21-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-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-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-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: 178104286
• Molecular Formula: C64H79N9O10S
• Molecular Weight: 1166.46 g/mol
• Exact Mass: 1165.57
• IUPAC Name: (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-21-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-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(-c3ccc(CN4CCS(=O)(=O)CC4)cn3)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/C64H79N9O10S/c1-9-72-55-19-15-43-31-49(55)51(58(72)50-32-45(35-67-56(50)39(4)81-8)52-18-12-40(34-66-52)36-71-22-25-84(79,80)26-23-71)33-64(5,6)37-83-63(78)53-11-10-21-73(69-53)61(76)54(29-41-27-44(43)30-47(74)28-41)68-60(75)57(38(2)3)70(7)62(77)59-48(20-24-82-59)42-13-16-46(65)17-14-42/h12-19,27-28,30-32,34-35,38-39,48,53-54,57,59,69,74H,9-11,20-26,29,33,36-37,65H2,1-8H3,(H,68,75)/t39-,48+,53-,54-,57-,59+/m0/s1
• InChIKey: INFWQSYWSQQYCM-MDGFDPGLSA-N
• XLogP: 7.38
• TPSA: 240.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.46
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-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-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-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 178104286) is (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-21-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-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-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-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-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-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(-c3ccc(CN4CCS(=O)(=O)CC4)cn3)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-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-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 INFWQSYWSQQYCM-MDGFDPGLSA-N. The full InChI is InChI=1S/C64H79N9O10S/c1-9-72-55-19-15-43-31-49(55)51(58(72)50-32-45(35-67-56(50)39(4)81-8)52-18-12-40(34-66-52)36-71-22-25-84(79,80)26-23-71)33-64(5,6)37-83-63(78)53-11-10-21-73(69-53)61(76)54(29-41-27-44(43)30-47(74)28-41)68-60(75)57(38(2)3)70(7)62(77)59-48(20-24-82-59)42-13-16-46(65)17-14-42/h12-19,27-28,30-32,34-35,38-39,48,53-54,57,59,69,74H,9-11,20-26,29,33,36-37,65H2,1-8H3,(H,68,75)/t39-,48+,53-,54-,57-,59+/m0/s1.

What are the key properties of (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-21-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-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-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-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 1166.46 g/mol, XLogP of 7.38, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-(4-aminophenyl)-N-[(2S)-1-[[(8S,14S)-21-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-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 178104286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).