(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

C48H78N10O6 — CID 122201608

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 122201608) has the molecular formula C48H78N10O6 and a molecular weight of 891.22 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 122201608
• Molecular Formula: C48H78N10O6
• Molecular Weight: 891.22 g/mol
• Exact Mass: 890.61
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCCN=C(N)N)C(C)C)C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C48H78N10O6/c1-30(2)38(51-9)43(60)54-39(31(3)4)45(62)58(13)41(33(7)8)47(64)56(11)37(29-35-24-18-15-19-25-35)44(61)57(12)40(32(5)6)46(63)55(10)36(28-34-22-16-14-17-23-34)42(59)52-26-20-21-27-53-48(49)50/h14-19,22-25,30-33,36-41,51H,20-21,26-29H2,1-13H3,(H,52,59)(H,54,60)(H4,49,50,53)/t36-,37-,38-,39-,40-,41-/m0/s1
• InChIKey: PMOSIRSHJOPROQ-SKGSPYGFSA-N
• XLogP: 2.65
• TPSA: 215.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	891.22
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 122201608) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCCN=C(N)N)C(C)C)C(C)C)C(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The InChIKey is PMOSIRSHJOPROQ-SKGSPYGFSA-N. The full InChI is InChI=1S/C48H78N10O6/c1-30(2)38(51-9)43(60)54-39(31(3)4)45(62)58(13)41(33(7)8)47(64)56(11)37(29-35-24-18-15-19-25-35)44(61)57(12)40(32(5)6)46(63)55(10)36(28-34-22-16-14-17-23-34)42(59)52-26-20-21-27-53-48(49)50/h14-19,22-25,30-33,36-41,51H,20-21,26-29H2,1-13H3,(H,52,59)(H,54,60)(H4,49,50,53)/t36-,37-,38-,39-,40-,41-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 891.22 g/mol, XLogP of 2.65, 25 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 122201608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).