(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-[4-(diaminomethylideneamino)phenyl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoic acid

C58H73N15O11 — CID 73354686

About (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-[4-(diaminomethylideneamino)phenyl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoic acid

(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-[4-(diaminomethylideneamino)phenyl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoic acid (PubChem CID 73354686) has the molecular formula C58H73N15O11 and a molecular weight of 1156.32 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-[4-(diaminomethylideneamino)phenyl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-[4-(diaminomethylideneamino)phenyl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoic acid
• PubChem CID: 73354686
• Molecular Formula: C58H73N15O11
• Molecular Weight: 1156.32 g/mol
• Exact Mass: 1155.56
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-[4-(diaminomethylideneamino)phenyl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoic acid
• SMILES: NC(N)=Nc1ccc(C[C@@H](N)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(N=C(N)N)cc2)C(=O)O)cc1
• InChI: InChI=1S/C58H73N15O11/c59-40(28-36-17-21-38(22-18-36)65-57(60)61)53(80)73-27-9-16-47(73)55(82)72-26-7-14-45(72)51(78)64-32-48(75)67-41(29-34-10-3-1-4-11-34)49(76)70-44(33-74)54(81)71-25-8-15-46(71)52(79)68-42(30-35-12-5-2-6-13-35)50(77)69-43(56(83)84)31-37-19-23-39(24-20-37)66-58(62)63/h1-6,10-13,17-24,40-47,74H,7-9,14-16,25-33,59H2,(H,64,78)(H,67,75)(H,68,79)(H,69,77)(H,70,76)(H,83,84)(H4,60,61,65)(H4,62,63,66)/t40-,41+,42+,43-,44+,45+,46+,47+/m1/s1
• InChIKey: VTMYVVSNOOEADL-ITLUCBRXSA-N
• XLogP: -1.80
• TPSA: 418.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.32
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-[4-(diaminomethylideneamino)phenyl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-[4-(diaminomethylideneamino)phenyl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoic acid (CID 73354686) is (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-[4-(diaminomethylideneamino)phenyl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-[4-(diaminomethylideneamino)phenyl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-[4-(diaminomethylideneamino)phenyl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoic acid is NC(N)=Nc1ccc(C[C@@H](N)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(N=C(N)N)cc2)C(=O)O)cc1.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-[4-(diaminomethylideneamino)phenyl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoic acid?

The InChIKey is VTMYVVSNOOEADL-ITLUCBRXSA-N. The full InChI is InChI=1S/C58H73N15O11/c59-40(28-36-17-21-38(22-18-36)65-57(60)61)53(80)73-27-9-16-47(73)55(82)72-26-7-14-45(72)51(78)64-32-48(75)67-41(29-34-10-3-1-4-11-34)49(76)70-44(33-74)54(81)71-25-8-15-46(71)52(79)68-42(30-35-12-5-2-6-13-35)50(77)69-43(56(83)84)31-37-19-23-39(24-20-37)66-58(62)63/h1-6,10-13,17-24,40-47,74H,7-9,14-16,25-33,59H2,(H,64,78)(H,67,75)(H,68,79)(H,69,77)(H,70,76)(H,83,84)(H4,60,61,65)(H4,62,63,66)/t40-,41+,42+,43-,44+,45+,46+,47+/m1/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-[4-(diaminomethylideneamino)phenyl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoic acid?

(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-[4-(diaminomethylideneamino)phenyl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoic acid has a molecular weight of 1156.32 g/mol, XLogP of -1.80, 25 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-[4-(diaminomethylideneamino)phenyl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoic acid is sourced from PubChem (CID 73354686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).