(1R,2S,3R)-N-[(6S,7S,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-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide

C58H76N10O10 — CID 176750152

About (1R,2S,3R)-N-[(6S,7S,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-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide

(1R,2S,3R)-N-[(6S,7S,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-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 176750152) has the molecular formula C58H76N10O10 and a molecular weight of 1073.31 g/mol. Its IUPAC name is (1R,2S,3R)-N-[(6S,7S,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-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,3R)-N-[(6S,7S,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-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 176750152
• Molecular Formula: C58H76N10O10
• Molecular Weight: 1073.31 g/mol
• Exact Mass: 1072.57
• IUPAC Name: (1R,2S,3R)-N-[(6S,7S,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-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1nc(co1)[C@@H](N1CCOCC1)[C@H](NC(=O)[C@@H]1[C@@H](C)[C@H]1c1cocn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C58H76N10O10/c1-35-48(45-31-75-34-60-45)49(35)54(69)62-51-53(66-19-24-74-25-20-66)46-32-77-55(61-46)37-8-11-47-41(27-37)43(29-58(3,4)33-78-57(71)44-7-6-14-68(63-44)56(51)70)52(67(47)21-26-76-40-12-22-73-23-13-40)42-28-39(30-59-50(42)36(2)72-5)65-17-15-64(16-18-65)38-9-10-38/h8,11,27-28,30-32,34-36,38,40,44,48-49,51,53,63H,6-7,9-10,12-26,29,33H2,1-5H3,(H,62,69)/t35-,36-,44-,48-,49+,51-,53+/m0/s1
• InChIKey: XLYAFYBTBSRRCU-DJKLTZIASA-N
• XLogP: 6.06
• TPSA: 204.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.31
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-N-[(6S,7S,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-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide?

The IUPAC name of (1R,2S,3R)-N-[(6S,7S,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-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide (CID 176750152) is (1R,2S,3R)-N-[(6S,7S,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-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S,3R)-N-[(6S,7S,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-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S,3R)-N-[(6S,7S,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-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1nc(co1)[C@@H](N1CCOCC1)[C@H](NC(=O)[C@@H]1[C@@H](C)[C@H]1c1cocn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (1R,2S,3R)-N-[(6S,7S,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-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide?

The InChIKey is XLYAFYBTBSRRCU-DJKLTZIASA-N. The full InChI is InChI=1S/C58H76N10O10/c1-35-48(45-31-75-34-60-45)49(35)54(69)62-51-53(66-19-24-74-25-20-66)46-32-77-55(61-46)37-8-11-47-41(27-37)43(29-58(3,4)33-78-57(71)44-7-6-14-68(63-44)56(51)70)52(67(47)21-26-76-40-12-22-73-23-13-40)42-28-39(30-59-50(42)36(2)72-5)65-17-15-64(16-18-65)38-9-10-38/h8,11,27-28,30-32,34-36,38,40,44,48-49,51,53,63H,6-7,9-10,12-26,29,33H2,1-5H3,(H,62,69)/t35-,36-,44-,48-,49+,51-,53+/m0/s1.

What are the key properties of (1R,2S,3R)-N-[(6S,7S,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-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide?

(1R,2S,3R)-N-[(6S,7S,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-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 1073.31 g/mol, XLogP of 6.06, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R)-N-[(6S,7S,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-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 176750152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).