N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-6-pyrrolidin-1-yl-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

C57H77N9O8S — CID 176749643

About N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-6-pyrrolidin-1-yl-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

N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-6-pyrrolidin-1-yl-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 176749643) has the molecular formula C57H77N9O8S and a molecular weight of 1048.36 g/mol. Its IUPAC name is N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-6-pyrrolidin-1-yl-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: N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-6-pyrrolidin-1-yl-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: 176749643
• Molecular Formula: C57H77N9O8S
• Molecular Weight: 1048.36 g/mol
• Exact Mass: 1047.56
• IUPAC Name: N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-6-pyrrolidin-1-yl-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(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](N1CCCC1)[C@H](NC(=O)C13CC(C1)C(C)O3)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C57H77N9O8S/c1-35-38-29-57(30-38,74-35)55(69)60-49-51(64-16-6-7-17-64)52-59-46(33-75-52)37-10-13-47-42(27-37)44(31-56(3,4)34-73-54(68)45-9-8-18-66(61-45)53(49)67)50(65(47)23-26-72-41-14-24-71-25-15-41)43-28-40(32-58-48(43)36(2)70-5)63-21-19-62(20-22-63)39-11-12-39/h10,13,27-28,32-33,35-36,38-39,41,45,49,51,61H,6-9,11-12,14-26,29-31,34H2,1-5H3,(H,60,69)/t35?,36-,38?,45-,49-,51-,57?/m0/s1
• InChIKey: DSGYXPDAQYUNAC-MELOHPTLSA-N
• XLogP: 6.82
• TPSA: 165.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.36
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-6-pyrrolidin-1-yl-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 N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-6-pyrrolidin-1-yl-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 176749643) is N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-6-pyrrolidin-1-yl-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 N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-6-pyrrolidin-1-yl-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 N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-6-pyrrolidin-1-yl-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(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](N1CCCC1)[C@H](NC(=O)C13CC(C1)C(C)O3)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-6-pyrrolidin-1-yl-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 DSGYXPDAQYUNAC-MELOHPTLSA-N. The full InChI is InChI=1S/C57H77N9O8S/c1-35-38-29-57(30-38,74-35)55(69)60-49-51(64-16-6-7-17-64)52-59-46(33-75-52)37-10-13-47-42(27-37)44(31-56(3,4)34-73-54(68)45-9-8-18-66(61-45)53(49)67)50(65(47)23-26-72-41-14-24-71-25-15-41)43-28-40(32-58-48(43)36(2)70-5)63-21-19-62(20-22-63)39-11-12-39/h10,13,27-28,32-33,35-36,38-39,41,45,49,51,61H,6-9,11-12,14-26,29-31,34H2,1-5H3,(H,60,69)/t35?,36-,38?,45-,49-,51-,57?/m0/s1.

What are the key properties of N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-6-pyrrolidin-1-yl-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?

N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-6-pyrrolidin-1-yl-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 1048.36 g/mol, XLogP of 6.82, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-6-pyrrolidin-1-yl-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 176749643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).