2-[[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,4S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-(2-hexylanilino)-3-sulfanylpropanoic acid

C69H107N19O13S — CID 22885529

About 2-[[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,4S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-(2-hexylanilino)-3-sulfanylpropanoic acid

2-[[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,4S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-(2-hexylanilino)-3-sulfanylpropanoic acid (PubChem CID 22885529) has the molecular formula C69H107N19O13S and a molecular weight of 1442.80 g/mol. Its IUPAC name is 2-[[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,4S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-(2-hexylanilino)-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,4S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-(2-hexylanilino)-3-sulfanylpropanoic acid
• PubChem CID: 22885529
• Molecular Formula: C69H107N19O13S
• Molecular Weight: 1442.80 g/mol
• Exact Mass: 1441.80
• IUPAC Name: 2-[[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,4S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-(2-hexylanilino)-3-sulfanylpropanoic acid
• SMILES: CC(C)CC(NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O.CCCCCCc1ccccc1NC(CS)C(=O)O
• InChI: InChI=1S/C54H84N18O11.C15H23NO2S/c1-31(2)25-38(45(76)68-37(51(82)83)19-11-23-64-54(60)61)69-47(78)40(27-33-15-7-4-8-16-33)70-46(77)39(26-32-13-5-3-6-14-32)66-43(74)29-65-48(79)42-28-34(73)30-72(42)50(81)41-20-12-24-71(41)49(80)36(18-10-22-63-53(58)59)67-44(75)35(55)17-9-21-62-52(56)57;1-2-3-4-5-8-12-9-6-7-10-13(12)16-14(11-19)15(17)18/h3-8,13-16,31,34-42,73H,9-12,17-30,55H2,1-2H3,(H,65,79)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)(H,82,83)(H4,56,57,62)(H4,58,59,63)(H4,60,61,64);6-7,9-10,14,16,19H,2-5,8,11H2,1H3,(H,17,18)/t34-,35+,36-,37?,38?,39-,40+,41-,42-;/m0./s1
• InChIKey: FMVRKAYBOJYLBA-XAMJBPFXSA-N
• XLogP: -0.81
• TPSA: 541.30 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1442.80
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,4S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-(2-hexylanilino)-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,4S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-(2-hexylanilino)-3-sulfanylpropanoic acid (CID 22885529) is 2-[[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,4S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-(2-hexylanilino)-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,4S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-(2-hexylanilino)-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,4S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-(2-hexylanilino)-3-sulfanylpropanoic acid is CC(C)CC(NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O.CCCCCCc1ccccc1NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,4S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-(2-hexylanilino)-3-sulfanylpropanoic acid?

The InChIKey is FMVRKAYBOJYLBA-XAMJBPFXSA-N. The full InChI is InChI=1S/C54H84N18O11.C15H23NO2S/c1-31(2)25-38(45(76)68-37(51(82)83)19-11-23-64-54(60)61)69-47(78)40(27-33-15-7-4-8-16-33)70-46(77)39(26-32-13-5-3-6-14-32)66-43(74)29-65-48(79)42-28-34(73)30-72(42)50(81)41-20-12-24-71(41)49(80)36(18-10-22-63-53(58)59)67-44(75)35(55)17-9-21-62-52(56)57;1-2-3-4-5-8-12-9-6-7-10-13(12)16-14(11-19)15(17)18/h3-8,13-16,31,34-42,73H,9-12,17-30,55H2,1-2H3,(H,65,79)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)(H,82,83)(H4,56,57,62)(H4,58,59,63)(H4,60,61,64);6-7,9-10,14,16,19H,2-5,8,11H2,1H3,(H,17,18)/t34-,35+,36-,37?,38?,39-,40+,41-,42-;/m0./s1.

What are the key properties of 2-[[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,4S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-(2-hexylanilino)-3-sulfanylpropanoic acid?

2-[[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,4S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-(2-hexylanilino)-3-sulfanylpropanoic acid has a molecular weight of 1442.80 g/mol, XLogP of -0.81, 42 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,4S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-(2-hexylanilino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 22885529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).