(2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-11-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxoundecanoyl]-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

C123H147N19O11S2 — CID 157375696

About (2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-11-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxoundecanoyl]-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)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-11-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxoundecanoyl]-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 157375696) has the molecular formula C123H147N19O11S2 and a molecular weight of 2131.78 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-11-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxoundecanoyl]-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)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-11-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxoundecanoyl]-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: 157375696
• Molecular Formula: C123H147N19O11S2
• Molecular Weight: 2131.78 g/mol
• Exact Mass: 2130.10
• IUPAC Name: (2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-11-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxoundecanoyl]-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)CCCCCCCN)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C61H72N10O5S.C31H29N5O2.C31H46N4O4S/c1-39-54(77-38-67-39)42-20-17-41(18-21-42)36-66-58(75)52-35-47(73)37-70(52)59(76)49(60(2,3)4)34-46(72)15-8-6-5-7-9-31-64-53(74)28-19-40-13-10-14-43(33-40)50-26-27-51-57(68-50)71(56(69-51)48-16-11-32-65-55(48)62)45-24-22-44(23-25-45)61(63)29-12-30-61;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;1-21-28(40-20-34-21)23-13-11-22(12-14-23)18-33-29(38)27-17-25(37)19-35(27)30(39)26(31(2,3)4)16-24(36)10-8-6-5-7-9-15-32/h10-11,13-14,16-18,20-27,32-33,38,47,49,52,73H,5-9,12,15,19,28-31,34-37,63H2,1-4H3,(H2,62,65)(H,64,74)(H,66,75);2-3,5-7,9-14,18-19H,4,8,15-17H2,1H3,(H2,32,33)(H,37,38);11-14,20,25-27,37H,5-10,15-19,32H2,1-4H3,(H,33,38)/t47-,49-,52+;;25-,26-,27+/m1.1/s1
• InChIKey: BKHMZPBJPXMXSZ-UBZVQAOPSA-N
• XLogP: 20.60
• TPSA: 456.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 43
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2131.78
LogP ≤ 5	20.60
H-Bond Donors ≤ 5	10
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)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-11-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxoundecanoyl]-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)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-11-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxoundecanoyl]-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 157375696) is (2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-11-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxoundecanoyl]-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)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-11-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxoundecanoyl]-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)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-11-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxoundecanoyl]-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)CCCCCCCN)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCNC(=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)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-11-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxoundecanoyl]-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 BKHMZPBJPXMXSZ-UBZVQAOPSA-N. The full InChI is InChI=1S/C61H72N10O5S.C31H29N5O2.C31H46N4O4S/c1-39-54(77-38-67-39)42-20-17-41(18-21-42)36-66-58(75)52-35-47(73)37-70(52)59(76)49(60(2,3)4)34-46(72)15-8-6-5-7-9-31-64-53(74)28-19-40-13-10-14-43(33-40)50-26-27-51-57(68-50)71(56(69-51)48-16-11-32-65-55(48)62)45-24-22-44(23-25-45)61(63)29-12-30-61;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;1-21-28(40-20-34-21)23-13-11-22(12-14-23)18-33-29(38)27-17-25(37)19-35(27)30(39)26(31(2,3)4)16-24(36)10-8-6-5-7-9-15-32/h10-11,13-14,16-18,20-27,32-33,38,47,49,52,73H,5-9,12,15,19,28-31,34-37,63H2,1-4H3,(H2,62,65)(H,64,74)(H,66,75);2-3,5-7,9-14,18-19H,4,8,15-17H2,1H3,(H2,32,33)(H,37,38);11-14,20,25-27,37H,5-10,15-19,32H2,1-4H3,(H,33,38)/t47-,49-,52+;;25-,26-,27+/m1.1/s1.

What are the key properties of (2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-11-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxoundecanoyl]-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)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-11-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxoundecanoyl]-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 2131.78 g/mol, XLogP of 20.60, 43 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-11-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxoundecanoyl]-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 157375696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).