(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

C40H67N13O14S2 — CID 10290606

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (PubChem CID 10290606) has the molecular formula C40H67N13O14S2 and a molecular weight of 1018.19 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• PubChem CID: 10290606
• Molecular Formula: C40H67N13O14S2
• Molecular Weight: 1018.19 g/mol
• Exact Mass: 1017.44
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C40H67N13O14S2/c1-18(2)30(38(64)48-24(9-11-29(56)57)34(60)49-25(40(66)67)7-5-6-12-41)52-39(65)31(20(4)54)53-36(62)26(13-21-14-44-17-45-21)50-37(63)27(16-69)51-35(61)23(8-10-28(43)55)47-32(58)19(3)46-33(59)22(42)15-68/h14,17-20,22-27,30-31,54,68-69H,5-13,15-16,41-42H2,1-4H3,(H2,43,55)(H,44,45)(H,46,59)(H,47,58)(H,48,64)(H,49,60)(H,50,63)(H,51,61)(H,52,65)(H,53,62)(H,56,57)(H,66,67)/t19-,20+,22-,23-,24-,25-,26-,27-,30-,31-/m0/s1
• InChIKey: NJNACSFANWPHDD-LGDMBZEQSA-N
• XLogP: -5.58
• TPSA: 451.44 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.19
LogP ≤ 5	-5.58
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (CID 10290606) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The InChIKey is NJNACSFANWPHDD-LGDMBZEQSA-N. The full InChI is InChI=1S/C40H67N13O14S2/c1-18(2)30(38(64)48-24(9-11-29(56)57)34(60)49-25(40(66)67)7-5-6-12-41)52-39(65)31(20(4)54)53-36(62)26(13-21-14-44-17-45-21)50-37(63)27(16-69)51-35(61)23(8-10-28(43)55)47-32(58)19(3)46-33(59)22(42)15-68/h14,17-20,22-27,30-31,54,68-69H,5-13,15-16,41-42H2,1-4H3,(H2,43,55)(H,44,45)(H,46,59)(H,47,58)(H,48,64)(H,49,60)(H,50,63)(H,51,61)(H,52,65)(H,53,62)(H,56,57)(H,66,67)/t19-,20+,22-,23-,24-,25-,26-,27-,30-,31-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid has a molecular weight of 1018.19 g/mol, XLogP of -5.58, 33 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 10290606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).