(2S,3S)-N-[(7S,14S,17Z)-18-amino-15,23-diethyl-24-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-3,3-dimethyl-14-morpholin-4-yl-6,12-dioxo-5-oxa-16-thia-11,23,27-triazapentacyclo[17.5.2.17,11.18,10.022,25]octacosa-1(24),17,19(26),20,22(25)-pentaen-13-ylidene]-3-methyloxetane-2-carboxamide

C54H72N8O8S — CID 178173200

About (2S,3S)-N-[(7S,14S,17Z)-18-amino-15,23-diethyl-24-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-3,3-dimethyl-14-morpholin-4-yl-6,12-dioxo-5-oxa-16-thia-11,23,27-triazapentacyclo[17.5.2.17,11.18,10.022,25]octacosa-1(24),17,19(26),20,22(25)-pentaen-13-ylidene]-3-methyloxetane-2-carboxamide

(2S,3S)-N-[(7S,14S,17Z)-18-amino-15,23-diethyl-24-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-3,3-dimethyl-14-morpholin-4-yl-6,12-dioxo-5-oxa-16-thia-11,23,27-triazapentacyclo[17.5.2.17,11.18,10.022,25]octacosa-1(24),17,19(26),20,22(25)-pentaen-13-ylidene]-3-methyloxetane-2-carboxamide (PubChem CID 178173200) has the molecular formula C54H72N8O8S and a molecular weight of 993.28 g/mol. Its IUPAC name is (2S,3S)-N-[(7S,14S,17Z)-18-amino-15,23-diethyl-24-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-3,3-dimethyl-14-morpholin-4-yl-6,12-dioxo-5-oxa-16-thia-11,23,27-triazapentacyclo[17.5.2.17,11.18,10.022,25]octacosa-1(24),17,19(26),20,22(25)-pentaen-13-ylidene]-3-methyloxetane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(7S,14S,17Z)-18-amino-15,23-diethyl-24-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-3,3-dimethyl-14-morpholin-4-yl-6,12-dioxo-5-oxa-16-thia-11,23,27-triazapentacyclo[17.5.2.17,11.18,10.022,25]octacosa-1(24),17,19(26),20,22(25)-pentaen-13-ylidene]-3-methyloxetane-2-carboxamide
• PubChem CID: 178173200
• Molecular Formula: C54H72N8O8S
• Molecular Weight: 993.28 g/mol
• Exact Mass: 992.52
• IUPAC Name: (2S,3S)-N-[(7S,14S,17Z)-18-amino-15,23-diethyl-24-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-3,3-dimethyl-14-morpholin-4-yl-6,12-dioxo-5-oxa-16-thia-11,23,27-triazapentacyclo[17.5.2.17,11.18,10.022,25]octacosa-1(24),17,19(26),20,22(25)-pentaen-13-ylidene]-3-methyloxetane-2-carboxamide
• SMILES: CCC1S/C=C(/N)c2ccc3c(c2)c(c(-c2cc(C#CC(C)N4CCOCC4)cnc2C(C)OC)n3CC)CC(C)(C)COC(=O)C2NN(C(=O)/C(=N\C(=O)C3OCC3C)C1N1CCOCC1)C1CC2C1
• InChI: InChI=1S/C54H72N8O8S/c1-9-44-49(60-17-21-68-22-18-60)47(57-51(63)50-32(3)29-69-50)52(64)62-38-24-37(25-38)46(58-62)53(65)70-31-54(6,7)27-41-39-26-36(42(55)30-71-44)13-14-43(39)61(10-2)48(41)40-23-35(28-56-45(40)34(5)66-8)12-11-33(4)59-15-19-67-20-16-59/h13-14,23,26,28,30,32-34,37-38,44,46,49-50,58H,9-10,15-22,24-25,27,29,31,55H2,1-8H3/b42-30-,57-47-
• InChIKey: AQYHNHNAWRVKDM-WBDDOIDUSA-N
• XLogP: 5.59
• TPSA: 175.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.28
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(7S,14S,17Z)-18-amino-15,23-diethyl-24-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-3,3-dimethyl-14-morpholin-4-yl-6,12-dioxo-5-oxa-16-thia-11,23,27-triazapentacyclo[17.5.2.17,11.18,10.022,25]octacosa-1(24),17,19(26),20,22(25)-pentaen-13-ylidene]-3-methyloxetane-2-carboxamide?

The IUPAC name of (2S,3S)-N-[(7S,14S,17Z)-18-amino-15,23-diethyl-24-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-3,3-dimethyl-14-morpholin-4-yl-6,12-dioxo-5-oxa-16-thia-11,23,27-triazapentacyclo[17.5.2.17,11.18,10.022,25]octacosa-1(24),17,19(26),20,22(25)-pentaen-13-ylidene]-3-methyloxetane-2-carboxamide (CID 178173200) is (2S,3S)-N-[(7S,14S,17Z)-18-amino-15,23-diethyl-24-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-3,3-dimethyl-14-morpholin-4-yl-6,12-dioxo-5-oxa-16-thia-11,23,27-triazapentacyclo[17.5.2.17,11.18,10.022,25]octacosa-1(24),17,19(26),20,22(25)-pentaen-13-ylidene]-3-methyloxetane-2-carboxamide.

What is the SMILES notation for (2S,3S)-N-[(7S,14S,17Z)-18-amino-15,23-diethyl-24-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-3,3-dimethyl-14-morpholin-4-yl-6,12-dioxo-5-oxa-16-thia-11,23,27-triazapentacyclo[17.5.2.17,11.18,10.022,25]octacosa-1(24),17,19(26),20,22(25)-pentaen-13-ylidene]-3-methyloxetane-2-carboxamide?

The canonical SMILES for (2S,3S)-N-[(7S,14S,17Z)-18-amino-15,23-diethyl-24-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-3,3-dimethyl-14-morpholin-4-yl-6,12-dioxo-5-oxa-16-thia-11,23,27-triazapentacyclo[17.5.2.17,11.18,10.022,25]octacosa-1(24),17,19(26),20,22(25)-pentaen-13-ylidene]-3-methyloxetane-2-carboxamide is CCC1S/C=C(/N)c2ccc3c(c2)c(c(-c2cc(C#CC(C)N4CCOCC4)cnc2C(C)OC)n3CC)CC(C)(C)COC(=O)C2NN(C(=O)/C(=N\C(=O)C3OCC3C)C1N1CCOCC1)C1CC2C1.

What is the InChIKey of (2S,3S)-N-[(7S,14S,17Z)-18-amino-15,23-diethyl-24-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-3,3-dimethyl-14-morpholin-4-yl-6,12-dioxo-5-oxa-16-thia-11,23,27-triazapentacyclo[17.5.2.17,11.18,10.022,25]octacosa-1(24),17,19(26),20,22(25)-pentaen-13-ylidene]-3-methyloxetane-2-carboxamide?

The InChIKey is AQYHNHNAWRVKDM-WBDDOIDUSA-N. The full InChI is InChI=1S/C54H72N8O8S/c1-9-44-49(60-17-21-68-22-18-60)47(57-51(63)50-32(3)29-69-50)52(64)62-38-24-37(25-38)46(58-62)53(65)70-31-54(6,7)27-41-39-26-36(42(55)30-71-44)13-14-43(39)61(10-2)48(41)40-23-35(28-56-45(40)34(5)66-8)12-11-33(4)59-15-19-67-20-16-59/h13-14,23,26,28,30,32-34,37-38,44,46,49-50,58H,9-10,15-22,24-25,27,29,31,55H2,1-8H3/b42-30-,57-47-.

What are the key properties of (2S,3S)-N-[(7S,14S,17Z)-18-amino-15,23-diethyl-24-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-3,3-dimethyl-14-morpholin-4-yl-6,12-dioxo-5-oxa-16-thia-11,23,27-triazapentacyclo[17.5.2.17,11.18,10.022,25]octacosa-1(24),17,19(26),20,22(25)-pentaen-13-ylidene]-3-methyloxetane-2-carboxamide?

(2S,3S)-N-[(7S,14S,17Z)-18-amino-15,23-diethyl-24-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-3,3-dimethyl-14-morpholin-4-yl-6,12-dioxo-5-oxa-16-thia-11,23,27-triazapentacyclo[17.5.2.17,11.18,10.022,25]octacosa-1(24),17,19(26),20,22(25)-pentaen-13-ylidene]-3-methyloxetane-2-carboxamide has a molecular weight of 993.28 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(7S,14S,17Z)-18-amino-15,23-diethyl-24-[2-[(1S)-1-methoxyethyl]-5-[(3R)-3-morpholin-4-ylbut-1-ynyl]-3-pyridinyl]-3,3-dimethyl-14-morpholin-4-yl-6,12-dioxo-5-oxa-16-thia-11,23,27-triazapentacyclo[17.5.2.17,11.18,10.022,25]octacosa-1(24),17,19(26),20,22(25)-pentaen-13-ylidene]-3-methyloxetane-2-carboxamide is sourced from PubChem (CID 178173200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).