N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C37H51Cl2N11O5 — CID 71716940

About N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 71716940) has the molecular formula C37H51Cl2N11O5 and a molecular weight of 800.79 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 71716940
• Molecular Formula: C37H51Cl2N11O5
• Molecular Weight: 800.79 g/mol
• Exact Mass: 799.35
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C37H51Cl2N11O5/c1-6-21(4)30(35(54)46-28(31(40)51)16-23-11-8-7-9-12-23)48-34(53)29(15-20(2)3)47-33(52)27(13-10-14-43-37(41)42)45-36(55)32-44-22(5)50(49-32)26-18-24(38)17-25(39)19-26/h7-9,11-12,17-21,27-30H,6,10,13-16H2,1-5H3,(H2,40,51)(H,45,55)(H,46,54)(H,47,52)(H,48,53)(H4,41,42,43)/t21-,27-,28-,29-,30-/m0/s1
• InChIKey: JFXVKWGREWRRKD-WRTIUAHLSA-N
• XLogP: 2.31
• TPSA: 254.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.79
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 71716940) is N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?

The InChIKey is JFXVKWGREWRRKD-WRTIUAHLSA-N. The full InChI is InChI=1S/C37H51Cl2N11O5/c1-6-21(4)30(35(54)46-28(31(40)51)16-23-11-8-7-9-12-23)48-34(53)29(15-20(2)3)47-33(52)27(13-10-14-43-37(41)42)45-36(55)32-44-22(5)50(49-32)26-18-24(38)17-25(39)19-26/h7-9,11-12,17-21,27-30H,6,10,13-16H2,1-5H3,(H2,40,51)(H,45,55)(H,46,54)(H,47,52)(H,48,53)(H4,41,42,43)/t21-,27-,28-,29-,30-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?

N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 800.79 g/mol, XLogP of 2.31, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 71716940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).