(2S,4R)-1-[(2S)-12-amino-2-tert-butyl-4-oxododecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[9-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid

C124H150N20O11S2 — CID 158008542

About (2S,4R)-1-[(2S)-12-amino-2-tert-butyl-4-oxododecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[9-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid

(2S,4R)-1-[(2S)-12-amino-2-tert-butyl-4-oxododecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[9-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid (PubChem CID 158008542) has the molecular formula C124H150N20O11S2 and a molecular weight of 2160.83 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-12-amino-2-tert-butyl-4-oxododecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[9-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-12-amino-2-tert-butyl-4-oxododecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[9-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid
• PubChem CID: 158008542
• Molecular Formula: C124H150N20O11S2
• Molecular Weight: 2160.83 g/mol
• Exact Mass: 2159.12
• IUPAC Name: (2S,4R)-1-[(2S)-12-amino-2-tert-butyl-4-oxododecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[9-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid
• SMILES: CC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(CCC(=O)O)c5)nc43)cc2)CCC1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCCN)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C61H73N11O5S.C32H48N4O4S.C31H29N5O2/c1-39-53(78-38-67-39)42-21-18-41(19-22-42)36-66-58(76)50-35-46(73)37-71(50)59(77)54(60(2,3)4)70-52(75)17-9-7-5-6-8-10-32-64-51(74)29-20-40-14-11-15-43(34-40)48-27-28-49-57(68-48)72(56(69-49)47-16-12-33-65-55(47)62)45-25-23-44(24-26-45)61(63)30-13-31-61;1-22-29(41-21-35-22)24-14-12-23(13-15-24)19-34-30(39)28-18-26(38)20-36(28)31(40)27(32(2,3)4)17-25(37)11-9-7-5-6-8-10-16-33;1-31(16-4-17-31)22-9-11-23(12-10-22)36-29(24-7-3-18-33-28(24)32)35-26-14-13-25(34-30(26)36)21-6-2-5-20(19-21)8-15-27(37)38/h11-12,14-16,18-19,21-28,33-34,38,46,50,54,73H,5-10,13,17,20,29-32,35-37,63H2,1-4H3,(H2,62,65)(H,64,74)(H,66,76)(H,70,75);12-15,21,26-28,38H,5-11,16-20,33H2,1-4H3,(H,34,39);2-3,5-7,9-14,18-19H,4,8,15-17H2,1H3,(H2,32,33)(H,37,38)/t46-,50+,54-;26-,27-,28+;/m11./s1
• InChIKey: FEPHEEFMZPNKRF-ZWMDFGEKSA-N
• XLogP: 20.29
• TPSA: 468.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 44
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2160.83
LogP ≤ 5	20.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-12-amino-2-tert-butyl-4-oxododecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[9-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid?

The IUPAC name of (2S,4R)-1-[(2S)-12-amino-2-tert-butyl-4-oxododecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[9-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid (CID 158008542) is (2S,4R)-1-[(2S)-12-amino-2-tert-butyl-4-oxododecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[9-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S,4R)-1-[(2S)-12-amino-2-tert-butyl-4-oxododecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[9-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid?

The canonical SMILES for (2S,4R)-1-[(2S)-12-amino-2-tert-butyl-4-oxododecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[9-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid is CC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(CCC(=O)O)c5)nc43)cc2)CCC1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCCN)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-12-amino-2-tert-butyl-4-oxododecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[9-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid?

The InChIKey is FEPHEEFMZPNKRF-ZWMDFGEKSA-N. The full InChI is InChI=1S/C61H73N11O5S.C32H48N4O4S.C31H29N5O2/c1-39-53(78-38-67-39)42-21-18-41(19-22-42)36-66-58(76)50-35-46(73)37-71(50)59(77)54(60(2,3)4)70-52(75)17-9-7-5-6-8-10-32-64-51(74)29-20-40-14-11-15-43(34-40)48-27-28-49-57(68-48)72(56(69-49)47-16-12-33-65-55(47)62)45-25-23-44(24-26-45)61(63)30-13-31-61;1-22-29(41-21-35-22)24-14-12-23(13-15-24)19-34-30(39)28-18-26(38)20-36(28)31(40)27(32(2,3)4)17-25(37)11-9-7-5-6-8-10-16-33;1-31(16-4-17-31)22-9-11-23(12-10-22)36-29(24-7-3-18-33-28(24)32)35-26-14-13-25(34-30(26)36)21-6-2-5-20(19-21)8-15-27(37)38/h11-12,14-16,18-19,21-28,33-34,38,46,50,54,73H,5-10,13,17,20,29-32,35-37,63H2,1-4H3,(H2,62,65)(H,64,74)(H,66,76)(H,70,75);12-15,21,26-28,38H,5-11,16-20,33H2,1-4H3,(H,34,39);2-3,5-7,9-14,18-19H,4,8,15-17H2,1H3,(H2,32,33)(H,37,38)/t46-,50+,54-;26-,27-,28+;/m11./s1.

What are the key properties of (2S,4R)-1-[(2S)-12-amino-2-tert-butyl-4-oxododecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[9-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid?

(2S,4R)-1-[(2S)-12-amino-2-tert-butyl-4-oxododecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[9-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid has a molecular weight of 2160.83 g/mol, XLogP of 20.29, 44 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-12-amino-2-tert-butyl-4-oxododecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[9-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 158008542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).