(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

C48H80N10O15 — CID 11468823

About (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 11468823) has the molecular formula C48H80N10O15 and a molecular weight of 1037.22 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 11468823
• Molecular Formula: C48H80N10O15
• Molecular Weight: 1037.22 g/mol
• Exact Mass: 1036.58
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C48H80N10O15/c1-10-26(8)39(47(71)54-31(19-23(2)3)42(66)57-38(25(6)7)48(72)73)58-40(64)30(13-11-12-18-49)51-46(70)37(24(4)5)56-43(67)32(20-28-14-16-29(61)17-15-28)52-41(65)33(21-35(62)63)53-44(68)34(22-59)55-45(69)36(50)27(9)60/h14-17,23-27,30-34,36-39,59-61H,10-13,18-22,49-50H2,1-9H3,(H,51,70)(H,52,65)(H,53,68)(H,54,71)(H,55,69)(H,56,67)(H,57,66)(H,58,64)(H,62,63)(H,72,73)/t26-,27+,30-,31-,32-,33-,34-,36-,37-,38-,39-/m0/s1
• InChIKey: ZZBYRXSCXIFSSE-HVVNPVGXSA-N
• XLogP: -2.39
• TPSA: 420.13 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.22
LogP ≤ 5	-2.39
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 11468823) is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is ZZBYRXSCXIFSSE-HVVNPVGXSA-N. The full InChI is InChI=1S/C48H80N10O15/c1-10-26(8)39(47(71)54-31(19-23(2)3)42(66)57-38(25(6)7)48(72)73)58-40(64)30(13-11-12-18-49)51-46(70)37(24(4)5)56-43(67)32(20-28-14-16-29(61)17-15-28)52-41(65)33(21-35(62)63)53-44(68)34(22-59)55-45(69)36(50)27(9)60/h14-17,23-27,30-34,36-39,59-61H,10-13,18-22,49-50H2,1-9H3,(H,51,70)(H,52,65)(H,53,68)(H,54,71)(H,55,69)(H,56,67)(H,57,66)(H,58,64)(H,62,63)(H,72,73)/t26-,27+,30-,31-,32-,33-,34-,36-,37-,38-,39-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 1037.22 g/mol, XLogP of -2.39, 33 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11468823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).