(3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide

C57H77N9O10S2 — CID 176749716

About (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide

(3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 176749716) has the molecular formula C57H77N9O10S2 and a molecular weight of 1112.43 g/mol. Its IUPAC name is (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide
• PubChem CID: 176749716
• Molecular Formula: C57H77N9O10S2
• Molecular Weight: 1112.43 g/mol
• Exact Mass: 1111.52
• IUPAC Name: (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCS(=O)(=O)CC1)-c1csc(n1)[C@@H](N1CCOCC1)[C@H](NC(=O)C13CC(C1)[C@@H](C)O3)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C57H77N9O10S2/c1-35-38-29-57(30-38,76-35)55(69)60-49-51(64-19-22-73-23-20-64)52-59-46(33-77-52)37-8-11-47-42(27-37)44(31-56(3,4)34-75-54(68)45-7-6-14-66(61-45)53(49)67)50(65(47)21-24-74-41-12-25-78(70,71)26-13-41)43-28-40(32-58-48(43)36(2)72-5)63-17-15-62(16-18-63)39-9-10-39/h8,11,27-28,32-33,35-36,38-39,41,45,49,51,61H,6-7,9-10,12-26,29-31,34H2,1-5H3,(H,60,69)/t35-,36+,38?,45+,49+,51+,57?/m1/s1
• InChIKey: XIRSBFSOUHAJRP-VPQLITKVSA-N
• XLogP: 5.46
• TPSA: 199.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.43
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

The IUPAC name of (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide (CID 176749716) is (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide.

What is the SMILES notation for (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

The canonical SMILES for (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCS(=O)(=O)CC1)-c1csc(n1)[C@@H](N1CCOCC1)[C@H](NC(=O)C13CC(C1)[C@@H](C)O3)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

The InChIKey is XIRSBFSOUHAJRP-VPQLITKVSA-N. The full InChI is InChI=1S/C57H77N9O10S2/c1-35-38-29-57(30-38,76-35)55(69)60-49-51(64-19-22-73-23-20-64)52-59-46(33-77-52)37-8-11-47-42(27-37)44(31-56(3,4)34-75-54(68)45-7-6-14-66(61-45)53(49)67)50(65(47)21-24-74-41-12-25-78(70,71)26-13-41)43-28-40(32-58-48(43)36(2)72-5)63-17-15-62(16-18-63)39-9-10-39/h8,11,27-28,32-33,35-36,38-39,41,45,49,51,61H,6-7,9-10,12-26,29-31,34H2,1-5H3,(H,60,69)/t35-,36+,38?,45+,49+,51+,57?/m1/s1.

What are the key properties of (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

(3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 1112.43 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 176749716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).