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

C34H35ClN10O4S2 — CID 141232465

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

(2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (PubChem CID 141232465) has the molecular formula C34H35ClN10O4S2 and a molecular weight of 747.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
• PubChem CID: 141232465
• Molecular Formula: C34H35ClN10O4S2
• Molecular Weight: 747.31 g/mol
• Exact Mass: 746.20
• IUPAC Name: (2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CCCN=C(N)N)NCCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)C(=O)O
• InChI: InChI=1S/C34H35ClN10O4S2/c1-19(33(47)48)43-30(46)27(3-2-12-42-34(39)40)41-13-14-49-24-10-6-20(7-11-24)28-25(15-36)29(38)45-32(26(28)16-37)51-18-23-17-50-31(44-23)21-4-8-22(35)9-5-21/h4-11,17,19,27,41H,2-3,12-14,18H2,1H3,(H2,38,45)(H,43,46)(H,47,48)(H4,39,40,42)/t19-,27-/m0/s1
• InChIKey: OUNVLVNMQNLCFA-PPHZAIPVSA-N
• XLogP: 4.12
• TPSA: 251.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.31
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (CID 141232465) is (2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NCCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)C(=O)O.

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

The InChIKey is OUNVLVNMQNLCFA-PPHZAIPVSA-N. The full InChI is InChI=1S/C34H35ClN10O4S2/c1-19(33(47)48)43-30(46)27(3-2-12-42-34(39)40)41-13-14-49-24-10-6-20(7-11-24)28-25(15-36)29(38)45-32(26(28)16-37)51-18-23-17-50-31(44-23)21-4-8-22(35)9-5-21/h4-11,17,19,27,41H,2-3,12-14,18H2,1H3,(H2,38,45)(H,43,46)(H,47,48)(H4,39,40,42)/t19-,27-/m0/s1.

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

(2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid has a molecular weight of 747.31 g/mol, XLogP of 4.12, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 141232465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).