(1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-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-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide

C56H73N9O9S — CID 176750220

About (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-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-(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]-6-ethoxy-17,17-dimethyl-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-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 176750220) has the molecular formula C56H73N9O9S and a molecular weight of 1048.32 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]-6-ethoxy-17,17-dimethyl-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-(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]-6-ethoxy-17,17-dimethyl-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-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 176750220
• Molecular Formula: C56H73N9O9S
• Molecular Weight: 1048.32 g/mol
• Exact Mass: 1047.53
• IUPAC Name: (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-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-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide
• SMILES: CCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cc(N4CCN(C5CC5)CC4)cnc2[C@H](C)OC)n3CCOC2CCOCC2)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H]1NC(=O)[C@@H]1[C@@H](C)[C@H]1c1cocn1
• InChI: InChI=1S/C56H73N9O9S/c1-7-72-51-49(60-52(66)47-33(2)46(47)43-29-71-32-58-43)54(67)65-16-8-9-42(61-65)55(68)74-31-56(4,5)27-41-39-25-35(44-30-75-53(51)59-44)10-13-45(39)64(21-24-73-38-14-22-70-23-15-38)50(41)40-26-37(28-57-48(40)34(3)69-6)63-19-17-62(18-20-63)36-11-12-36/h10,13,25-26,28-30,32-34,36,38,42,46-47,49,51,61H,7-9,11-12,14-24,27,31H2,1-6H3,(H,60,66)/t33-,34-,42-,46-,47+,49-,51-/m0/s1
• InChIKey: DFYJBHKQQFGVOG-QXURWFPZSA-N
• XLogP: 7.24
• TPSA: 187.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.32
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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]-6-ethoxy-17,17-dimethyl-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-(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]-6-ethoxy-17,17-dimethyl-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-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide (CID 176750220) is (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-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-(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]-6-ethoxy-17,17-dimethyl-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-(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]-6-ethoxy-17,17-dimethyl-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-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide is CCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cc(N4CCN(C5CC5)CC4)cnc2[C@H](C)OC)n3CCOC2CCOCC2)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H]1NC(=O)[C@@H]1[C@@H](C)[C@H]1c1cocn1.

What is the InChIKey of (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-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-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide?

The InChIKey is DFYJBHKQQFGVOG-QXURWFPZSA-N. The full InChI is InChI=1S/C56H73N9O9S/c1-7-72-51-49(60-52(66)47-33(2)46(47)43-29-71-32-58-43)54(67)65-16-8-9-42(61-65)55(68)74-31-56(4,5)27-41-39-25-35(44-30-75-53(51)59-44)10-13-45(39)64(21-24-73-38-14-22-70-23-15-38)50(41)40-26-37(28-57-48(40)34(3)69-6)63-19-17-62(18-20-63)36-11-12-36/h10,13,25-26,28-30,32-34,36,38,42,46-47,49,51,61H,7-9,11-12,14-24,27,31H2,1-6H3,(H,60,66)/t33-,34-,42-,46-,47+,49-,51-/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]-6-ethoxy-17,17-dimethyl-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-(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]-6-ethoxy-17,17-dimethyl-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-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 1048.32 g/mol, XLogP of 7.24, 14 rotatable bonds, 2 hydrogen bond donors, and 17 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]-6-ethoxy-17,17-dimethyl-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-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 176750220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).