(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-(dodecylamino)-4-oxobutanoic acid

C46H73N11O16 — CID 122184668

About (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-(dodecylamino)-4-oxobutanoic acid

(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-(dodecylamino)-4-oxobutanoic acid (PubChem CID 122184668) has the molecular formula C46H73N11O16 and a molecular weight of 1036.15 g/mol. Its IUPAC name is (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-(dodecylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-(dodecylamino)-4-oxobutanoic acid
• PubChem CID: 122184668
• Molecular Formula: C46H73N11O16
• Molecular Weight: 1036.15 g/mol
• Exact Mass: 1035.52
• IUPAC Name: (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-(dodecylamino)-4-oxobutanoic acid
• SMILES: CCCCCCCCCCCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)CO
• InChI: InChI=1S/C46H73N11O16/c1-3-4-5-6-7-8-9-10-11-12-17-50-41(68)33(22-39(65)66)56-45(72)32(21-37(49)63)55-46(73)34(25-59)57-44(71)31(20-36(48)62)52-38(64)23-51-42(69)30(19-35(47)61)54-43(70)29(53-40(67)26(2)24-58)18-27-13-15-28(60)16-14-27/h13-16,26,29-34,58-60H,3-12,17-25H2,1-2H3,(H2,47,61)(H2,48,62)(H2,49,63)(H,50,68)(H,51,69)(H,52,64)(H,53,67)(H,54,70)(H,55,73)(H,56,72)(H,57,71)(H,65,66)/t26-,29-,30-,31+,32+,33+,34+/m1/s1
• InChIKey: USQMNFBFDKCIIR-ATDXSUNQSA-N
• XLogP: -4.28
• TPSA: 460.06 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.15
LogP ≤ 5	-4.28
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 (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-(dodecylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-(dodecylamino)-4-oxobutanoic acid (CID 122184668) is (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-(dodecylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-(dodecylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-(dodecylamino)-4-oxobutanoic acid is CCCCCCCCCCCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)CO.

What is the InChIKey of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-(dodecylamino)-4-oxobutanoic acid?

The InChIKey is USQMNFBFDKCIIR-ATDXSUNQSA-N. The full InChI is InChI=1S/C46H73N11O16/c1-3-4-5-6-7-8-9-10-11-12-17-50-41(68)33(22-39(65)66)56-45(72)32(21-37(49)63)55-46(73)34(25-59)57-44(71)31(20-36(48)62)52-38(64)23-51-42(69)30(19-35(47)61)54-43(70)29(53-40(67)26(2)24-58)18-27-13-15-28(60)16-14-27/h13-16,26,29-34,58-60H,3-12,17-25H2,1-2H3,(H2,47,61)(H2,48,62)(H2,49,63)(H,50,68)(H,51,69)(H,52,64)(H,53,67)(H,54,70)(H,55,73)(H,56,72)(H,57,71)(H,65,66)/t26-,29-,30-,31+,32+,33+,34+/m1/s1.

What are the key properties of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-(dodecylamino)-4-oxobutanoic acid?

(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-(dodecylamino)-4-oxobutanoic acid has a molecular weight of 1036.15 g/mol, XLogP of -4.28, 38 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-(dodecylamino)-4-oxobutanoic acid is sourced from PubChem (CID 122184668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).