(1S,2R,3S)-N-[(6S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-21-[2-(oxan-4-yloxy)ethyl]-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]-2-methyl-3-pyrimidin-2-ylcyclopropane-1-carboxamide

C59H77N11O8S — CID 176749381

About (1S,2R,3S)-N-[(6S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-21-[2-(oxan-4-yloxy)ethyl]-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]-2-methyl-3-pyrimidin-2-ylcyclopropane-1-carboxamide

(1S,2R,3S)-N-[(6S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-21-[2-(oxan-4-yloxy)ethyl]-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]-2-methyl-3-pyrimidin-2-ylcyclopropane-1-carboxamide (PubChem CID 176749381) has the molecular formula C59H77N11O8S and a molecular weight of 1100.40 g/mol. Its IUPAC name is (1S,2R,3S)-N-[(6S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-21-[2-(oxan-4-yloxy)ethyl]-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]-2-methyl-3-pyrimidin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,3S)-N-[(6S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-21-[2-(oxan-4-yloxy)ethyl]-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]-2-methyl-3-pyrimidin-2-ylcyclopropane-1-carboxamide
• PubChem CID: 176749381
• Molecular Formula: C59H77N11O8S
• Molecular Weight: 1100.40 g/mol
• Exact Mass: 1099.57
• IUPAC Name: (1S,2R,3S)-N-[(6S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-21-[2-(oxan-4-yloxy)ethyl]-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]-2-methyl-3-pyrimidin-2-ylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](N1CCOCC1)C(NC(=O)[C@H]1[C@H](C)[C@@H]1c1ncccn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C59H77N11O8S/c1-36-48(54-60-15-7-16-61-54)49(36)55(71)64-51-53(68-22-27-76-28-23-68)56-63-46(34-79-56)38-9-12-47-42(30-38)44(32-59(3,4)35-78-58(73)45-8-6-17-70(65-45)57(51)72)52(69(47)24-29-77-41-13-25-75-26-14-41)43-31-40(33-62-50(43)37(2)74-5)67-20-18-66(19-21-67)39-10-11-39/h7,9,12,15-16,30-31,33-34,36-37,39,41,45,48-49,51,53,65H,6,8,10-11,13-14,17-29,32,35H2,1-5H3,(H,64,71)/t36-,37+,45+,48+,49+,51?,53+/m1/s1
• InChIKey: UZMDAEAGZCKIPW-FWYVTMCZSA-N
• XLogP: 6.33
• TPSA: 190.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.40
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-N-[(6S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-21-[2-(oxan-4-yloxy)ethyl]-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]-2-methyl-3-pyrimidin-2-ylcyclopropane-1-carboxamide?

The IUPAC name of (1S,2R,3S)-N-[(6S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-21-[2-(oxan-4-yloxy)ethyl]-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]-2-methyl-3-pyrimidin-2-ylcyclopropane-1-carboxamide (CID 176749381) is (1S,2R,3S)-N-[(6S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-21-[2-(oxan-4-yloxy)ethyl]-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]-2-methyl-3-pyrimidin-2-ylcyclopropane-1-carboxamide.

What is the SMILES notation for (1S,2R,3S)-N-[(6S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-21-[2-(oxan-4-yloxy)ethyl]-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]-2-methyl-3-pyrimidin-2-ylcyclopropane-1-carboxamide?

The canonical SMILES for (1S,2R,3S)-N-[(6S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-21-[2-(oxan-4-yloxy)ethyl]-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]-2-methyl-3-pyrimidin-2-ylcyclopropane-1-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](N1CCOCC1)C(NC(=O)[C@H]1[C@H](C)[C@@H]1c1ncccn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (1S,2R,3S)-N-[(6S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-21-[2-(oxan-4-yloxy)ethyl]-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]-2-methyl-3-pyrimidin-2-ylcyclopropane-1-carboxamide?

The InChIKey is UZMDAEAGZCKIPW-FWYVTMCZSA-N. The full InChI is InChI=1S/C59H77N11O8S/c1-36-48(54-60-15-7-16-61-54)49(36)55(71)64-51-53(68-22-27-76-28-23-68)56-63-46(34-79-56)38-9-12-47-42(30-38)44(32-59(3,4)35-78-58(73)45-8-6-17-70(65-45)57(51)72)52(69(47)24-29-77-41-13-25-75-26-14-41)43-31-40(33-62-50(43)37(2)74-5)67-20-18-66(19-21-67)39-10-11-39/h7,9,12,15-16,30-31,33-34,36-37,39,41,45,48-49,51,53,65H,6,8,10-11,13-14,17-29,32,35H2,1-5H3,(H,64,71)/t36-,37+,45+,48+,49+,51?,53+/m1/s1.

What are the key properties of (1S,2R,3S)-N-[(6S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-21-[2-(oxan-4-yloxy)ethyl]-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]-2-methyl-3-pyrimidin-2-ylcyclopropane-1-carboxamide?

(1S,2R,3S)-N-[(6S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-21-[2-(oxan-4-yloxy)ethyl]-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]-2-methyl-3-pyrimidin-2-ylcyclopropane-1-carboxamide has a molecular weight of 1100.40 g/mol, XLogP of 6.33, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S)-N-[(6S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-21-[2-(oxan-4-yloxy)ethyl]-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]-2-methyl-3-pyrimidin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 176749381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).