(2S,3S)-N-[(6S,7S,13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide

C55H68F3N9O7S — CID 178173100

About (2S,3S)-N-[(6S,7S,13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide

(2S,3S)-N-[(6S,7S,13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide (PubChem CID 178173100) has the molecular formula C55H68F3N9O7S and a molecular weight of 1056.27 g/mol. Its IUPAC name is (2S,3S)-N-[(6S,7S,13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(6S,7S,13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide
• PubChem CID: 178173100
• Molecular Formula: C55H68F3N9O7S
• Molecular Weight: 1056.27 g/mol
• Exact Mass: 1055.49
• IUPAC Name: (2S,3S)-N-[(6S,7S,13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide
• SMILES: CO[C@H](C)c1ncc(C#C[C@@H](C)N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1csc(n1)[C@@H](N1CCOCC1)[C@@H](NC(=O)[C@H]1OC[C@@H]1C)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2
• InChI: InChI=1S/C55H68F3N9O7S/c1-31-27-73-49(31)50(68)61-46-48(65-17-19-72-20-18-65)51-60-42(28-75-51)35-9-12-43-39(24-35)41(25-54(4,5)30-74-53(70)45-36-22-38(23-36)67(62-45)52(46)69)47(66(43)29-55(56,57)58)40-21-34(26-59-44(40)33(3)71-6)8-7-32(2)63-13-15-64(16-14-63)37-10-11-37/h9,12,21,24,26,28,31-33,36-38,45-46,48-49,62H,10-11,13-20,22-23,25,27,29-30H2,1-6H3,(H,61,68)/t31-,32+,33+,36?,38?,45-,46+,48-,49-/m0/s1
• InChIKey: ZATJGGHHCROAQQ-HUMLWHMWSA-N
• XLogP: 6.13
• TPSA: 155.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.27
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(6S,7S,13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide?

The IUPAC name of (2S,3S)-N-[(6S,7S,13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide (CID 178173100) is (2S,3S)-N-[(6S,7S,13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide.

What is the SMILES notation for (2S,3S)-N-[(6S,7S,13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide?

The canonical SMILES for (2S,3S)-N-[(6S,7S,13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide is CO[C@H](C)c1ncc(C#C[C@@H](C)N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1csc(n1)[C@@H](N1CCOCC1)[C@@H](NC(=O)[C@H]1OC[C@@H]1C)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2.

What is the InChIKey of (2S,3S)-N-[(6S,7S,13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide?

The InChIKey is ZATJGGHHCROAQQ-HUMLWHMWSA-N. The full InChI is InChI=1S/C55H68F3N9O7S/c1-31-27-73-49(31)50(68)61-46-48(65-17-19-72-20-18-65)51-60-42(28-75-51)35-9-12-43-39(24-35)41(25-54(4,5)30-74-53(70)45-36-22-38(23-36)67(62-45)52(46)69)47(66(43)29-55(56,57)58)40-21-34(26-59-44(40)33(3)71-6)8-7-32(2)63-13-15-64(16-14-63)37-10-11-37/h9,12,21,24,26,28,31-33,36-38,45-46,48-49,62H,10-11,13-20,22-23,25,27,29-30H2,1-6H3,(H,61,68)/t31-,32+,33+,36?,38?,45-,46+,48-,49-/m0/s1.

What are the key properties of (2S,3S)-N-[(6S,7S,13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide?

(2S,3S)-N-[(6S,7S,13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide has a molecular weight of 1056.27 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(6S,7S,13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide is sourced from PubChem (CID 178173100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).