(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4,4,6,6-tetramethyl-8-[3-(5H-pyrido[4,3-b]indol-7-yl)propanoylamino]octanoyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C49H65N7O5S — CID 137418771

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4,4,6,6-tetramethyl-8-[3-(5H-pyrido[4,3-b]indol-7-yl)propanoylamino]octanoyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4,4,6,6-tetramethyl-8-[3-(5H-pyrido[4,3-b]indol-7-yl)propanoylamino]octanoyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 137418771) has the molecular formula C49H65N7O5S and a molecular weight of 864.17 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4,4,6,6-tetramethyl-8-[3-(5H-pyrido[4,3-b]indol-7-yl)propanoylamino]octanoyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4,4,6,6-tetramethyl-8-[3-(5H-pyrido[4,3-b]indol-7-yl)propanoylamino]octanoyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 137418771
• Molecular Formula: C49H65N7O5S
• Molecular Weight: 864.17 g/mol
• Exact Mass: 863.48
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4,4,6,6-tetramethyl-8-[3-(5H-pyrido[4,3-b]indol-7-yl)propanoylamino]octanoyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(C)(C)CC(C)(C)CCNC(=O)CCc2ccc3c(c2)[nH]c2ccncc23)C(C)(C)C)cc1
• InChI: InChI=1S/C49H65N7O5S/c1-30(33-12-14-34(15-13-33)43-31(2)52-29-62-43)53-45(60)40-25-35(57)27-56(40)46(61)44(47(3,4)5)55-42(59)18-20-48(6,7)28-49(8,9)21-23-51-41(58)17-11-32-10-16-36-37-26-50-22-19-38(37)54-39(36)24-32/h10,12-16,19,22,24,26,29-30,35,40,44,54,57H,11,17-18,20-21,23,25,27-28H2,1-9H3,(H,51,58)(H,53,60)(H,55,59)/t30-,35+,40-,44+/m0/s1
• InChIKey: AIAFLLYHXWAGFI-WXRILPSMSA-N
• XLogP: 8.18
• TPSA: 169.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.17
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4,4,6,6-tetramethyl-8-[3-(5H-pyrido[4,3-b]indol-7-yl)propanoylamino]octanoyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4,4,6,6-tetramethyl-8-[3-(5H-pyrido[4,3-b]indol-7-yl)propanoylamino]octanoyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 137418771) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4,4,6,6-tetramethyl-8-[3-(5H-pyrido[4,3-b]indol-7-yl)propanoylamino]octanoyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4,4,6,6-tetramethyl-8-[3-(5H-pyrido[4,3-b]indol-7-yl)propanoylamino]octanoyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4,4,6,6-tetramethyl-8-[3-(5H-pyrido[4,3-b]indol-7-yl)propanoylamino]octanoyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(C)(C)CC(C)(C)CCNC(=O)CCc2ccc3c(c2)[nH]c2ccncc23)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4,4,6,6-tetramethyl-8-[3-(5H-pyrido[4,3-b]indol-7-yl)propanoylamino]octanoyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is AIAFLLYHXWAGFI-WXRILPSMSA-N. The full InChI is InChI=1S/C49H65N7O5S/c1-30(33-12-14-34(15-13-33)43-31(2)52-29-62-43)53-45(60)40-25-35(57)27-56(40)46(61)44(47(3,4)5)55-42(59)18-20-48(6,7)28-49(8,9)21-23-51-41(58)17-11-32-10-16-36-37-26-50-22-19-38(37)54-39(36)24-32/h10,12-16,19,22,24,26,29-30,35,40,44,54,57H,11,17-18,20-21,23,25,27-28H2,1-9H3,(H,51,58)(H,53,60)(H,55,59)/t30-,35+,40-,44+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4,4,6,6-tetramethyl-8-[3-(5H-pyrido[4,3-b]indol-7-yl)propanoylamino]octanoyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4,4,6,6-tetramethyl-8-[3-(5H-pyrido[4,3-b]indol-7-yl)propanoylamino]octanoyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 864.17 g/mol, XLogP of 8.18, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4,4,6,6-tetramethyl-8-[3-(5H-pyrido[4,3-b]indol-7-yl)propanoylamino]octanoyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137418771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).