cis-(2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(3,3-dimethylazetidin-1-yl)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide

C59H83N9O7S — CID 176749983

About cis-(2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(3,3-dimethylazetidin-1-yl)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide

cis-(2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(3,3-dimethylazetidin-1-yl)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide (PubChem CID 176749983) has the molecular formula C59H83N9O7S and a molecular weight of 1062.44 g/mol. Its IUPAC name is cis-(2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(3,3-dimethylazetidin-1-yl)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(3,3-dimethylazetidin-1-yl)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide
• PubChem CID: 176749983
• Molecular Formula: C59H83N9O7S
• Molecular Weight: 1062.44 g/mol
• Exact Mass: 1061.61
• IUPAC Name: cis-(2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(3,3-dimethylazetidin-1-yl)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCO[C@H]1CCOC(C)(C)C1)-c1csc(n1)[C@@H](N1CC(C)(C)C1)[C@H](NC(=O)C1[C@@H](C)[C@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C59H83N9O7S/c1-35-36(2)48(35)53(69)62-50-52(66-32-58(6,7)33-66)54-61-46(31-76-54)38-13-16-47-42(26-38)44(29-57(4,5)34-74-56(71)45-12-11-18-68(63-45)55(50)70)51(67(47)23-25-73-41-17-24-75-59(8,9)28-41)43-27-40(30-60-49(43)37(3)72-10)65-21-19-64(20-22-65)39-14-15-39/h13,16,26-27,30-31,35-37,39,41,45,48,50,52,63H,11-12,14-15,17-25,28-29,32-34H2,1-10H3,(H,62,69)/t35-,36+,37-,41-,45-,48?,50-,52-/m0/s1
• InChIKey: PDBVYQLBLCVCFE-SVMDHOTRSA-N
• XLogP: 8.18
• TPSA: 155.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.44
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(3,3-dimethylazetidin-1-yl)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide?

The IUPAC name of cis-(2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(3,3-dimethylazetidin-1-yl)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide (CID 176749983) is cis-(2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(3,3-dimethylazetidin-1-yl)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(3,3-dimethylazetidin-1-yl)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(3,3-dimethylazetidin-1-yl)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCO[C@H]1CCOC(C)(C)C1)-c1csc(n1)[C@@H](N1CC(C)(C)C1)[C@H](NC(=O)C1[C@@H](C)[C@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of cis-(2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(3,3-dimethylazetidin-1-yl)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide?

The InChIKey is PDBVYQLBLCVCFE-SVMDHOTRSA-N. The full InChI is InChI=1S/C59H83N9O7S/c1-35-36(2)48(35)53(69)62-50-52(66-32-58(6,7)33-66)54-61-46(31-76-54)38-13-16-47-42(26-38)44(29-57(4,5)34-74-56(71)45-12-11-18-68(63-45)55(50)70)51(67(47)23-25-73-41-17-24-75-59(8,9)28-41)43-27-40(30-60-49(43)37(3)72-10)65-21-19-64(20-22-65)39-14-15-39/h13,16,26-27,30-31,35-37,39,41,45,48,50,52,63H,11-12,14-15,17-25,28-29,32-34H2,1-10H3,(H,62,69)/t35-,36+,37-,41-,45-,48?,50-,52-/m0/s1.

What are the key properties of cis-(2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(3,3-dimethylazetidin-1-yl)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide?

cis-(2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(3,3-dimethylazetidin-1-yl)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 1062.44 g/mol, XLogP of 8.18, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(3,3-dimethylazetidin-1-yl)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-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]-2,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 176749983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).