(1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxetan-3-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

C54H69N9O9S — CID 176749881

About (1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxetan-3-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)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxetan-3-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 176749881) has the molecular formula C54H69N9O9S and a molecular weight of 1020.27 g/mol. Its IUPAC name is (1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxetan-3-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)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxetan-3-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: 176749881
• Molecular Formula: C54H69N9O9S
• Molecular Weight: 1020.27 g/mol
• Exact Mass: 1019.49
• IUPAC Name: (1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxetan-3-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)n3CCOC2COC2)CC(C)(C)COC(=O)C2CCCN(N2)C(=O)[C@H]1NC(=O)[C@@H]1[C@@H](C)[C@H]1c1cocn1
• InChI: InChI=1S/C54H69N9O9S/c1-7-70-49-47(58-50(64)45-31(2)44(45)41-27-69-30-56-41)52(65)63-14-8-9-40(59-63)53(66)72-29-54(4,5)23-39-37-21-33(42-28-73-51(49)57-42)10-13-43(37)62(19-20-71-36-25-68-26-36)48(39)38-22-35(24-55-46(38)32(3)67-6)61-17-15-60(16-18-61)34-11-12-34/h10,13,21-22,24,27-28,30-32,34,36,40,44-45,47,49,59H,7-9,11-12,14-20,23,25-26,29H2,1-6H3,(H,58,64)/t31-,32-,40?,44-,45+,47-,49-/m0/s1
• InChIKey: NDEBWQHQKHQDGY-FROURRPRSA-N
• XLogP: 6.46
• TPSA: 187.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.27
LogP ≤ 5	6.46
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)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxetan-3-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)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxetan-3-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 176749881) is (1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxetan-3-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)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxetan-3-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)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxetan-3-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)n3CCOC2COC2)CC(C)(C)COC(=O)C2CCCN(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)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxetan-3-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 NDEBWQHQKHQDGY-FROURRPRSA-N. The full InChI is InChI=1S/C54H69N9O9S/c1-7-70-49-47(58-50(64)45-31(2)44(45)41-27-69-30-56-41)52(65)63-14-8-9-40(59-63)53(66)72-29-54(4,5)23-39-37-21-33(42-28-73-51(49)57-42)10-13-43(37)62(19-20-71-36-25-68-26-36)48(39)38-22-35(24-55-46(38)32(3)67-6)61-17-15-60(16-18-61)34-11-12-34/h10,13,21-22,24,27-28,30-32,34,36,40,44-45,47,49,59H,7-9,11-12,14-20,23,25-26,29H2,1-6H3,(H,58,64)/t31-,32-,40?,44-,45+,47-,49-/m0/s1.

What are the key properties of (1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxetan-3-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)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxetan-3-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 1020.27 g/mol, XLogP of 6.46, 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)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-17,17-dimethyl-21-[2-(oxetan-3-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 176749881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).