(2R)-4-amino-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

C40H66N10O11S — CID 25051664

About (2R)-4-amino-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

(2R)-4-amino-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 25051664) has the molecular formula C40H66N10O11S and a molecular weight of 895.09 g/mol. Its IUPAC name is (2R)-4-amino-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-4-amino-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 25051664
• Molecular Formula: C40H66N10O11S
• Molecular Weight: 895.09 g/mol
• Exact Mass: 894.46
• IUPAC Name: (2R)-4-amino-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)O
• InChI: InChI=1S/C40H66N10O11S/c1-6-22(4)33(39(59)49-29(40(60)61)20-31(43)53)50-37(57)28(19-23-10-12-24(51)13-11-23)48-35(55)26(14-15-30(42)52)45-36(56)27(16-18-62-5)46-34(54)25(9-7-8-17-41)47-38(58)32(44)21(2)3/h10-13,21-22,25-29,32-33,51H,6-9,14-20,41,44H2,1-5H3,(H2,42,52)(H2,43,53)(H,45,56)(H,46,54)(H,47,58)(H,48,55)(H,49,59)(H,50,57)(H,60,61)/t22-,25+,26+,27+,28+,29+,32+,33+/m0/s1
• InChIKey: RVUWIYKEIDLFOA-OWBUZDGESA-N
• XLogP: -2.02
• TPSA: 370.35 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.09
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2R)-4-amino-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (CID 25051664) is (2R)-4-amino-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2R)-4-amino-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2R)-4-amino-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)O.

What is the InChIKey of (2R)-4-amino-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is RVUWIYKEIDLFOA-OWBUZDGESA-N. The full InChI is InChI=1S/C40H66N10O11S/c1-6-22(4)33(39(59)49-29(40(60)61)20-31(43)53)50-37(57)28(19-23-10-12-24(51)13-11-23)48-35(55)26(14-15-30(42)52)45-36(56)27(16-18-62-5)46-34(54)25(9-7-8-17-41)47-38(58)32(44)21(2)3/h10-13,21-22,25-29,32-33,51H,6-9,14-20,41,44H2,1-5H3,(H2,42,52)(H2,43,53)(H,45,56)(H,46,54)(H,47,58)(H,48,55)(H,49,59)(H,50,57)(H,60,61)/t22-,25+,26+,27+,28+,29+,32+,33+/m0/s1.

What are the key properties of (2R)-4-amino-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

(2R)-4-amino-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 895.09 g/mol, XLogP of -2.02, 30 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-amino-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 25051664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).