(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid

C57H92N18O13S2 — CID 59475535

About (2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 59475535) has the molecular formula C57H92N18O13S2 and a molecular weight of 1301.61 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
• PubChem CID: 59475535
• Molecular Formula: C57H92N18O13S2
• Molecular Weight: 1301.61 g/mol
• Exact Mass: 1300.65
• IUPAC Name: (2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O)[C@H](S)c1ccccc1
• InChI: InChI=1S/C57H92N18O13S2/c1-30(2)27-36(59)48(80)74-41(28-33-18-20-35(76)21-19-33)52(84)70-37(16-11-24-65-56(61)62)49(81)67-31(3)46(78)69-39(22-26-90-5)51(83)75-44(45(89)34-13-7-6-8-14-34)54(86)71-38(17-12-25-66-57(63)64)50(82)68-32(4)47(79)73-42(29-43(60)77)53(85)72-40(55(87)88)15-9-10-23-58/h6-8,13-14,18-21,30-32,36-42,44-45,76,89H,9-12,15-17,22-29,58-59H2,1-5H3,(H2,60,77)(H,67,81)(H,68,82)(H,69,78)(H,70,84)(H,71,86)(H,72,85)(H,73,79)(H,74,80)(H,75,83)(H,87,88)(H4,61,62,65)(H4,63,64,66)/t31-,32+,36+,37+,38-,39+,40+,41-,42-,44+,45-/m1/s1
• InChIKey: VKBMLLWEOXPQDQ-KKWUQWACSA-N
• XLogP: -3.67
• TPSA: 543.36 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.61
LogP ≤ 5	-3.67
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	18

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 (2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid (CID 59475535) is (2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid is CSCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O)[C@H](S)c1ccccc1.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The InChIKey is VKBMLLWEOXPQDQ-KKWUQWACSA-N. The full InChI is InChI=1S/C57H92N18O13S2/c1-30(2)27-36(59)48(80)74-41(28-33-18-20-35(76)21-19-33)52(84)70-37(16-11-24-65-56(61)62)49(81)67-31(3)46(78)69-39(22-26-90-5)51(83)75-44(45(89)34-13-7-6-8-14-34)54(86)71-38(17-12-25-66-57(63)64)50(82)68-32(4)47(79)73-42(29-43(60)77)53(85)72-40(55(87)88)15-9-10-23-58/h6-8,13-14,18-21,30-32,36-42,44-45,76,89H,9-12,15-17,22-29,58-59H2,1-5H3,(H2,60,77)(H,67,81)(H,68,82)(H,69,78)(H,70,84)(H,71,86)(H,72,85)(H,73,79)(H,74,80)(H,75,83)(H,87,88)(H4,61,62,65)(H4,63,64,66)/t31-,32+,36+,37+,38-,39+,40+,41-,42-,44+,45-/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 1301.61 g/mol, XLogP of -3.67, 42 rotatable bonds, 19 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 59475535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).