(2R)-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]propanoic acid

C39H65N9O10S — CID 25051507

About (2R)-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]propanoic acid

(2R)-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]propanoic acid (PubChem CID 25051507) has the molecular formula C39H65N9O10S and a molecular weight of 852.07 g/mol. Its IUPAC name is (2R)-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]propanoic acid.

Molecular Properties

• Compound Name: (2R)-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]propanoic acid
• PubChem CID: 25051507
• Molecular Formula: C39H65N9O10S
• Molecular Weight: 852.07 g/mol
• Exact Mass: 851.46
• IUPAC Name: (2R)-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]propanoic 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](C)C(=O)O
• InChI: InChI=1S/C39H65N9O10S/c1-7-22(4)32(38(56)43-23(5)39(57)58)48-36(54)29(20-24-11-13-25(49)14-12-24)47-34(52)27(15-16-30(41)50)44-35(53)28(17-19-59-6)45-33(51)26(10-8-9-18-40)46-37(55)31(42)21(2)3/h11-14,21-23,26-29,31-32,49H,7-10,15-20,40,42H2,1-6H3,(H2,41,50)(H,43,56)(H,44,53)(H,45,51)(H,46,55)(H,47,52)(H,48,54)(H,57,58)/t22-,23+,26+,27+,28+,29+,31+,32+/m0/s1
• InChIKey: NZTASRMUTJRLDZ-CRCGHSGFSA-N
• XLogP: -0.88
• TPSA: 327.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.07
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-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]propanoic acid?

The IUPAC name of (2R)-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]propanoic acid (CID 25051507) is (2R)-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]propanoic acid.

What is the SMILES notation for (2R)-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]propanoic acid?

The canonical SMILES for (2R)-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]propanoic 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](C)C(=O)O.

What is the InChIKey of (2R)-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]propanoic acid?

The InChIKey is NZTASRMUTJRLDZ-CRCGHSGFSA-N. The full InChI is InChI=1S/C39H65N9O10S/c1-7-22(4)32(38(56)43-23(5)39(57)58)48-36(54)29(20-24-11-13-25(49)14-12-24)47-34(52)27(15-16-30(41)50)44-35(53)28(17-19-59-6)45-33(51)26(10-8-9-18-40)46-37(55)31(42)21(2)3/h11-14,21-23,26-29,31-32,49H,7-10,15-20,40,42H2,1-6H3,(H2,41,50)(H,43,56)(H,44,53)(H,45,51)(H,46,55)(H,47,52)(H,48,54)(H,57,58)/t22-,23+,26+,27+,28+,29+,31+,32+/m0/s1.

What are the key properties of (2R)-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]propanoic acid?

(2R)-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]propanoic acid has a molecular weight of 852.07 g/mol, XLogP of -0.88, 28 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-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]propanoic acid is sourced from PubChem (CID 25051507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).