(2S)-2-[[2-[[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]butanedioic acid

C46H76N10O17 — CID 11062101

About (2S)-2-[[2-[[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]butanedioic acid

(2S)-2-[[2-[[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 11062101) has the molecular formula C46H76N10O17 and a molecular weight of 1041.17 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]butanedioic acid
• PubChem CID: 11062101
• Molecular Formula: C46H76N10O17
• Molecular Weight: 1041.17 g/mol
• Exact Mass: 1040.54
• IUPAC Name: (2S)-2-[[2-[[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]butanedioic acid
• SMILES: CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NC(C)C(=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O
• InChI: InChI=1S/C46H76N10O17/c1-8-9-10-11-12-13-14-17-33(60)51-28(19-23(2)3)41(67)55-37(27(7)58)45(71)56-18-15-16-31(56)42(68)54-36(26(6)57)43(69)50-25(5)39(65)53-29(20-32(47)59)40(66)49-24(4)38(64)44(70)48-22-34(61)52-30(46(72)73)21-35(62)63/h23-31,36-37,57-58H,8-22H2,1-7H3,(H2,47,59)(H,48,70)(H,49,66)(H,50,69)(H,51,60)(H,52,61)(H,53,65)(H,54,68)(H,55,67)(H,62,63)(H,72,73)/t24?,25-,26+,27+,28-,29-,30-,31-,36-,37-/m0/s1
• InChIKey: DLWUPPNJDXWWQS-JAHKLMJPSA-N
• XLogP: -3.52
• TPSA: 428.33 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.17
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[2-[[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]butanedioic acid (CID 11062101) is (2S)-2-[[2-[[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[2-[[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]butanedioic acid is CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NC(C)C(=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[2-[[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]butanedioic acid?

The InChIKey is DLWUPPNJDXWWQS-JAHKLMJPSA-N. The full InChI is InChI=1S/C46H76N10O17/c1-8-9-10-11-12-13-14-17-33(60)51-28(19-23(2)3)41(67)55-37(27(7)58)45(71)56-18-15-16-31(56)42(68)54-36(26(6)57)43(69)50-25(5)39(65)53-29(20-32(47)59)40(66)49-24(4)38(64)44(70)48-22-34(61)52-30(46(72)73)21-35(62)63/h23-31,36-37,57-58H,8-22H2,1-7H3,(H2,47,59)(H,48,70)(H,49,66)(H,50,69)(H,51,60)(H,52,61)(H,53,65)(H,54,68)(H,55,67)(H,62,63)(H,72,73)/t24?,25-,26+,27+,28-,29-,30-,31-,36-,37-/m0/s1.

What are the key properties of (2S)-2-[[2-[[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]butanedioic acid?

(2S)-2-[[2-[[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 1041.17 g/mol, XLogP of -3.52, 34 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 11062101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).