(2S)-2-amino-N-[[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]methyl]-N'-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethyl]pentanediamide

C53H67N13O9S — CID 137356783

About (2S)-2-amino-N-[[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]methyl]-N'-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethyl]pentanediamide

(2S)-2-amino-N-[[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]methyl]-N'-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethyl]pentanediamide (PubChem CID 137356783) has the molecular formula C53H67N13O9S and a molecular weight of 1062.27 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]methyl]-N'-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]methyl]-N'-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethyl]pentanediamide
• PubChem CID: 137356783
• Molecular Formula: C53H67N13O9S
• Molecular Weight: 1062.27 g/mol
• Exact Mass: 1061.49
• IUPAC Name: (2S)-2-amino-N-[[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]methyl]-N'-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethyl]pentanediamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCNC(=O)CC[C@H](N)C(=O)NCc2ccc(-c3cnc(N)c(C(=O)Nc4cnccc4N4CCOCC4)n3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H67N13O9S/c1-32-46(76-31-61-32)36-11-7-34(8-12-36)27-60-50(71)42-25-37(67)30-66(42)52(73)47(53(2,3)4)64-44(69)16-21-74-22-18-57-43(68)14-13-38(54)49(70)59-26-33-5-9-35(10-6-33)39-29-58-48(55)45(62-39)51(72)63-40-28-56-17-15-41(40)65-19-23-75-24-20-65/h5-12,15,17,28-29,31,37-38,42,47,67H,13-14,16,18-27,30,54H2,1-4H3,(H2,55,58)(H,57,68)(H,59,70)(H,60,71)(H,63,72)(H,64,69)/t37-,38+,42+,47-/m1/s1
• InChIKey: ZZFBGBBNZCOYNS-QVZLJLLISA-N
• XLogP: 2.70
• TPSA: 311.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.27
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]methyl]-N'-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethyl]pentanediamide?

The IUPAC name of (2S)-2-amino-N-[[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]methyl]-N'-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethyl]pentanediamide (CID 137356783) is (2S)-2-amino-N-[[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]methyl]-N'-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethyl]pentanediamide.

What is the SMILES notation for (2S)-2-amino-N-[[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]methyl]-N'-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethyl]pentanediamide?

The canonical SMILES for (2S)-2-amino-N-[[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]methyl]-N'-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethyl]pentanediamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCNC(=O)CC[C@H](N)C(=O)NCc2ccc(-c3cnc(N)c(C(=O)Nc4cnccc4N4CCOCC4)n3)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S)-2-amino-N-[[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]methyl]-N'-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethyl]pentanediamide?

The InChIKey is ZZFBGBBNZCOYNS-QVZLJLLISA-N. The full InChI is InChI=1S/C53H67N13O9S/c1-32-46(76-31-61-32)36-11-7-34(8-12-36)27-60-50(71)42-25-37(67)30-66(42)52(73)47(53(2,3)4)64-44(69)16-21-74-22-18-57-43(68)14-13-38(54)49(70)59-26-33-5-9-35(10-6-33)39-29-58-48(55)45(62-39)51(72)63-40-28-56-17-15-41(40)65-19-23-75-24-20-65/h5-12,15,17,28-29,31,37-38,42,47,67H,13-14,16,18-27,30,54H2,1-4H3,(H2,55,58)(H,57,68)(H,59,70)(H,60,71)(H,63,72)(H,64,69)/t37-,38+,42+,47-/m1/s1.

What are the key properties of (2S)-2-amino-N-[[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]methyl]-N'-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethyl]pentanediamide?

(2S)-2-amino-N-[[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]methyl]-N'-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethyl]pentanediamide has a molecular weight of 1062.27 g/mol, XLogP of 2.70, 22 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]methyl]-N'-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethyl]pentanediamide is sourced from PubChem (CID 137356783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).