(1R)-N-[(2S)-1-[[(10S,16S,22S)-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-2-carboxamide

C61H73N11O6S — CID 177219735

About (1R)-N-[(2S)-1-[[(10S,16S,22S)-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-2-carboxamide

(1R)-N-[(2S)-1-[[(10S,16S,22S)-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-2-carboxamide (PubChem CID 177219735) has the molecular formula C61H73N11O6S and a molecular weight of 1088.39 g/mol. Its IUPAC name is (1R)-N-[(2S)-1-[[(10S,16S,22S)-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-[(2S)-1-[[(10S,16S,22S)-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-2-carboxamide
• PubChem CID: 177219735
• Molecular Formula: C61H73N11O6S
• Molecular Weight: 1088.39 g/mol
• Exact Mass: 1087.55
• IUPAC Name: (1R)-N-[(2S)-1-[[(10S,16S,22S)-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-2-carboxamide
• SMILES: CCn1c2c3c4cc(ccc41)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1Cc4ccccc4[C@H]1Cc1cccnc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3[C@H](OC)c1ncc(N3CCN(C4CC4)CC3)cc1-2
• InChI: InChI=1S/C61H73N11O6S/c1-8-70-48-20-17-38-28-43(48)51-52(56(77-7)53-44(55(51)70)29-41(32-63-53)69-25-23-68(24-26-69)40-18-19-40)61(4,5)35-78-59(75)45-16-12-22-72(66-45)58(74)46(30-50-64-47(38)34-79-50)65-57(73)54(36(2)3)67(6)60(76)71-33-39-14-9-10-15-42(39)49(71)27-37-13-11-21-62-31-37/h9-11,13-15,17,20-21,28-29,31-32,34,36,40,45-46,49,52,54,56,66H,8,12,16,18-19,22-27,30,33,35H2,1-7H3,(H,65,73)/t45-,46-,49+,52?,54-,56-/m0/s1
• InChIKey: VKNPLNCXOMIBLZ-IPBUCNTMSA-N
• XLogP: 8.29
• TPSA: 170.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.39
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2S)-1-[[(10S,16S,22S)-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-2-carboxamide?

The IUPAC name of (1R)-N-[(2S)-1-[[(10S,16S,22S)-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-2-carboxamide (CID 177219735) is (1R)-N-[(2S)-1-[[(10S,16S,22S)-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-2-carboxamide.

What is the SMILES notation for (1R)-N-[(2S)-1-[[(10S,16S,22S)-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-2-carboxamide?

The canonical SMILES for (1R)-N-[(2S)-1-[[(10S,16S,22S)-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-2-carboxamide is CCn1c2c3c4cc(ccc41)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1Cc4ccccc4[C@H]1Cc1cccnc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3[C@H](OC)c1ncc(N3CCN(C4CC4)CC3)cc1-2.

What is the InChIKey of (1R)-N-[(2S)-1-[[(10S,16S,22S)-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-2-carboxamide?

The InChIKey is VKNPLNCXOMIBLZ-IPBUCNTMSA-N. The full InChI is InChI=1S/C61H73N11O6S/c1-8-70-48-20-17-38-28-43(48)51-52(56(77-7)53-44(55(51)70)29-41(32-63-53)69-25-23-68(24-26-69)40-18-19-40)61(4,5)35-78-59(75)45-16-12-22-72(66-45)58(74)46(30-50-64-47(38)34-79-50)65-57(73)54(36(2)3)67(6)60(76)71-33-39-14-9-10-15-42(39)49(71)27-37-13-11-21-62-31-37/h9-11,13-15,17,20-21,28-29,31-32,34,36,40,45-46,49,52,54,56,66H,8,12,16,18-19,22-27,30,33,35H2,1-7H3,(H,65,73)/t45-,46-,49+,52?,54-,56-/m0/s1.

What are the key properties of (1R)-N-[(2S)-1-[[(10S,16S,22S)-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-2-carboxamide?

(1R)-N-[(2S)-1-[[(10S,16S,22S)-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 1088.39 g/mol, XLogP of 8.29, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-[(2S)-1-[[(10S,16S,22S)-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 177219735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).