(2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoic acid

C44H67N9O11 — CID 10175884

About (2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoic acid (PubChem CID 10175884) has the molecular formula C44H67N9O11 and a molecular weight of 898.07 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 10175884
• Molecular Formula: C44H67N9O11
• Molecular Weight: 898.07 g/mol
• Exact Mass: 897.50
• IUPAC Name: (2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)CC)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C44H67N9O11/c1-6-25(3)36(51-34(56)23-46)42(61)50-33(21-28-13-9-8-10-14-28)41(60)53-38(27(5)54)43(62)49-32(22-29-16-18-30(55)19-17-29)39(58)47-24-35(57)48-31(15-11-12-20-45)40(59)52-37(44(63)64)26(4)7-2/h8-10,13-14,16-19,25-27,31-33,36-38,54-55H,6-7,11-12,15,20-24,45-46H2,1-5H3,(H,47,58)(H,48,57)(H,49,62)(H,50,61)(H,51,56)(H,52,59)(H,53,60)(H,63,64)/t25-,26-,27+,31-,32-,33-,36-,37-,38-/m0/s1
• InChIKey: GFARISSEEUDVSK-KTJVVTPESA-N
• XLogP: -1.15
• TPSA: 333.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.07
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	12
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 (2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoic acid (CID 10175884) is (2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)CC)[C@@H](C)O)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The InChIKey is GFARISSEEUDVSK-KTJVVTPESA-N. The full InChI is InChI=1S/C44H67N9O11/c1-6-25(3)36(51-34(56)23-46)42(61)50-33(21-28-13-9-8-10-14-28)41(60)53-38(27(5)54)43(62)49-32(22-29-16-18-30(55)19-17-29)39(58)47-24-35(57)48-31(15-11-12-20-45)40(59)52-37(44(63)64)26(4)7-2/h8-10,13-14,16-19,25-27,31-33,36-38,54-55H,6-7,11-12,15,20-24,45-46H2,1-5H3,(H,47,58)(H,48,57)(H,49,62)(H,50,61)(H,51,56)(H,52,59)(H,53,60)(H,63,64)/t25-,26-,27+,31-,32-,33-,36-,37-,38-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoic acid has a molecular weight of 898.07 g/mol, XLogP of -1.15, 28 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 10175884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).