3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]oxycyclobutyl]-5-[(R)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide

C63H75N9O8S — CID 126620157

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]oxycyclobutyl]-5-[(R)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]oxycyclobutyl]-5-[(R)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide (PubChem CID 126620157) has the molecular formula C63H75N9O8S and a molecular weight of 1118.41 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]oxycyclobutyl]-5-[(R)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide.

Molecular Properties

• Compound Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]oxycyclobutyl]-5-[(R)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide
• PubChem CID: 126620157
• Molecular Formula: C63H75N9O8S
• Molecular Weight: 1118.41 g/mol
• Exact Mass: 1117.55
• IUPAC Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]oxycyclobutyl]-5-[(R)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCC(OC3CC(NC(=O)c4ccc5c6ncc(-c7c(C)noc7C)cc6n([C@@H](c6ccccc6)C6CCOCC6)c5c4)C3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C63H75N9O8S/c1-36(40-13-15-43(16-14-40)58-38(3)65-35-81-58)66-61(76)53-31-47(73)33-71(53)62(77)59(63(5,6)7)68-54(74)34-70-23-19-48(20-24-70)79-49-29-46(30-49)67-60(75)44-17-18-50-51(27-44)72(57(41-11-9-8-10-12-41)42-21-25-78-26-22-42)52-28-45(32-64-56(50)52)55-37(2)69-80-39(55)4/h8-18,27-28,32,35-36,42,46-49,53,57,59,73H,19-26,29-31,33-34H2,1-7H3,(H,66,76)(H,67,75)(H,68,74)/t36-,46?,47+,49?,53-,57-,59+/m0/s1
• InChIKey: WCCYTULOXBMTJD-AQFNUZKDSA-N
• XLogP: 9.02
• TPSA: 206.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.41
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]oxycyclobutyl]-5-[(R)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide?

The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]oxycyclobutyl]-5-[(R)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide (CID 126620157) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]oxycyclobutyl]-5-[(R)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide.

What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]oxycyclobutyl]-5-[(R)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide?

The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]oxycyclobutyl]-5-[(R)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCC(OC3CC(NC(=O)c4ccc5c6ncc(-c7c(C)noc7C)cc6n([C@@H](c6ccccc6)C6CCOCC6)c5c4)C3)CC2)C(C)(C)C)cc1.

What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]oxycyclobutyl]-5-[(R)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide?

The InChIKey is WCCYTULOXBMTJD-AQFNUZKDSA-N. The full InChI is InChI=1S/C63H75N9O8S/c1-36(40-13-15-43(16-14-40)58-38(3)65-35-81-58)66-61(76)53-31-47(73)33-71(53)62(77)59(63(5,6)7)68-54(74)34-70-23-19-48(20-24-70)79-49-29-46(30-49)67-60(75)44-17-18-50-51(27-44)72(57(41-11-9-8-10-12-41)42-21-25-78-26-22-42)52-28-45(32-64-56(50)52)55-37(2)69-80-39(55)4/h8-18,27-28,32,35-36,42,46-49,53,57,59,73H,19-26,29-31,33-34H2,1-7H3,(H,66,76)(H,67,75)(H,68,74)/t36-,46?,47+,49?,53-,57-,59+/m0/s1.

What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]oxycyclobutyl]-5-[(R)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide?

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]oxycyclobutyl]-5-[(R)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide has a molecular weight of 1118.41 g/mol, XLogP of 9.02, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]oxycyclobutyl]-5-[(R)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide is sourced from PubChem (CID 126620157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).