2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]hexanoyl]amino]acetic acid

C33H33ClN8O4S2 — CID 141232469

About 2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]hexanoyl]amino]acetic acid

2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]hexanoyl]amino]acetic acid (PubChem CID 141232469) has the molecular formula C33H33ClN8O4S2 and a molecular weight of 705.27 g/mol. Its IUPAC name is 2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]hexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]hexanoyl]amino]acetic acid
• PubChem CID: 141232469
• Molecular Formula: C33H33ClN8O4S2
• Molecular Weight: 705.27 g/mol
• Exact Mass: 704.18
• IUPAC Name: 2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]hexanoyl]amino]acetic acid
• SMILES: N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCN[C@@H](CCCCN)C(=O)NCC(=O)O)cc1
• InChI: InChI=1S/C33H33ClN8O4S2/c34-22-8-4-21(5-9-22)32-41-23(18-47-32)19-48-33-26(16-37)29(25(15-36)30(38)42-33)20-6-10-24(11-7-20)46-14-13-39-27(3-1-2-12-35)31(45)40-17-28(43)44/h4-11,18,27,39H,1-3,12-14,17,19,35H2,(H2,38,42)(H,40,45)(H,43,44)/t27-/m0/s1
• InChIKey: VFPMGPDUSLWUKV-MHZLTWQESA-N
• XLogP: 4.81
• TPSA: 213.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.27
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]hexanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]hexanoyl]amino]acetic acid (CID 141232469) is 2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]hexanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]hexanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]hexanoyl]amino]acetic acid is N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCN[C@@H](CCCCN)C(=O)NCC(=O)O)cc1.

What is the InChIKey of 2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]hexanoyl]amino]acetic acid?

The InChIKey is VFPMGPDUSLWUKV-MHZLTWQESA-N. The full InChI is InChI=1S/C33H33ClN8O4S2/c34-22-8-4-21(5-9-22)32-41-23(18-47-32)19-48-33-26(16-37)29(25(15-36)30(38)42-33)20-6-10-24(11-7-20)46-14-13-39-27(3-1-2-12-35)31(45)40-17-28(43)44/h4-11,18,27,39H,1-3,12-14,17,19,35H2,(H2,38,42)(H,40,45)(H,43,44)/t27-/m0/s1.

What are the key properties of 2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]hexanoyl]amino]acetic acid?

2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]hexanoyl]amino]acetic acid has a molecular weight of 705.27 g/mol, XLogP of 4.81, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 141232469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).