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

C58H81N9O8S — CID 176749257

About cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-6-(3-methoxyazetidin-1-yl)-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-(2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-6-(3-methoxyazetidin-1-yl)-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 176749257) has the molecular formula C58H81N9O8S and a molecular weight of 1064.41 g/mol. Its IUPAC name is cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-6-(3-methoxyazetidin-1-yl)-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-(2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-6-(3-methoxyazetidin-1-yl)-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: 176749257
• Molecular Formula: C58H81N9O8S
• Molecular Weight: 1064.41 g/mol
• Exact Mass: 1063.59
• IUPAC Name: cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-6-(3-methoxyazetidin-1-yl)-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: COC1CN([C@@H]2c3nc(cs3)-c3ccc4c(c3)c(c(-c3cc(N5CCN(C6CC6)CC5)cnc3[C@H](C)OC)n4CCO[C@H]3CCOC(C)(C)C3)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H]2NC(=O)C2[C@@H](C)[C@H]2C)C1
• InChI: InChI=1S/C58H81N9O8S/c1-34-35(2)48(34)53(68)61-50-52(65-30-41(31-65)72-9)54-60-46(32-76-54)37-12-15-47-42(25-37)44(28-57(4,5)33-74-56(70)45-11-10-17-67(62-45)55(50)69)51(66(47)22-24-73-40-16-23-75-58(6,7)27-40)43-26-39(29-59-49(43)36(3)71-8)64-20-18-63(19-21-64)38-13-14-38/h12,15,25-26,29,32,34-36,38,40-41,45,48,50,52,62H,10-11,13-14,16-24,27-28,30-31,33H2,1-9H3,(H,61,68)/t34-,35+,36-,40-,45-,48?,50-,52-/m0/s1
• InChIKey: LPLJRBXTMHICFK-QGYWTRFUSA-N
• XLogP: 7.17
• TPSA: 165.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.41
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-6-(3-methoxyazetidin-1-yl)-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-(2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-6-(3-methoxyazetidin-1-yl)-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 176749257) is cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-6-(3-methoxyazetidin-1-yl)-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-(2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-6-(3-methoxyazetidin-1-yl)-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-(2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-6-(3-methoxyazetidin-1-yl)-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 COC1CN([C@@H]2c3nc(cs3)-c3ccc4c(c3)c(c(-c3cc(N5CCN(C6CC6)CC5)cnc3[C@H](C)OC)n4CCO[C@H]3CCOC(C)(C)C3)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H]2NC(=O)C2[C@@H](C)[C@H]2C)C1.

What is the InChIKey of cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-6-(3-methoxyazetidin-1-yl)-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 LPLJRBXTMHICFK-QGYWTRFUSA-N. The full InChI is InChI=1S/C58H81N9O8S/c1-34-35(2)48(34)53(68)61-50-52(65-30-41(31-65)72-9)54-60-46(32-76-54)37-12-15-47-42(25-37)44(28-57(4,5)33-74-56(70)45-11-10-17-67(62-45)55(50)69)51(66(47)22-24-73-40-16-23-75-58(6,7)27-40)43-26-39(29-59-49(43)36(3)71-8)64-20-18-63(19-21-64)38-13-14-38/h12,15,25-26,29,32,34-36,38,40-41,45,48,50,52,62H,10-11,13-14,16-24,27-28,30-31,33H2,1-9H3,(H,61,68)/t34-,35+,36-,40-,45-,48?,50-,52-/m0/s1.

What are the key properties of cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-6-(3-methoxyazetidin-1-yl)-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-(2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-6-(3-methoxyazetidin-1-yl)-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 1064.41 g/mol, XLogP of 7.17, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-6-(3-methoxyazetidin-1-yl)-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 176749257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).