(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid

C53H94N14O19 — CID 175744809

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 175744809) has the molecular formula C53H94N14O19 and a molecular weight of 1231.41 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 175744809
• Molecular Formula: C53H94N14O19
• Molecular Weight: 1231.41 g/mol
• Exact Mass: 1230.68
• IUPAC Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)NC(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C53H94N14O19/c1-9-27(6)41(66-51(83)42(28(7)68)64-37(71)24-58-44(76)30(56)23-36(57)70)50(82)67-43(29(8)69)52(84)65-40(26(4)5)49(81)61-33(17-19-39(74)75)46(78)60-32(16-18-38(72)73)47(79)63-35(22-25(2)3)48(80)59-31(14-10-12-20-54)45(77)62-34(53(85)86)15-11-13-21-55/h25-35,40-43,68-69H,9-24,54-56H2,1-8H3,(H2,57,70)(H,58,76)(H,59,80)(H,60,78)(H,61,81)(H,62,77)(H,63,79)(H,64,71)(H,65,84)(H,66,83)(H,67,82)(H,72,73)(H,74,75)(H,85,86)/t27-,28+,29+,30-,31-,32-,33-,34-,35-,40?,41-,42-,43-/m0/s1
• InChIKey: KJOZXWCZHNXTIQ-KQTKDEANSA-N
• XLogP: -5.75
• TPSA: 564.51 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 44
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.41
LogP ≤ 5	-5.75
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid (CID 175744809) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)NC(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)[C@@H](C)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid?

The InChIKey is KJOZXWCZHNXTIQ-KQTKDEANSA-N. The full InChI is InChI=1S/C53H94N14O19/c1-9-27(6)41(66-51(83)42(28(7)68)64-37(71)24-58-44(76)30(56)23-36(57)70)50(82)67-43(29(8)69)52(84)65-40(26(4)5)49(81)61-33(17-19-39(74)75)46(78)60-32(16-18-38(72)73)47(79)63-35(22-25(2)3)48(80)59-31(14-10-12-20-54)45(77)62-34(53(85)86)15-11-13-21-55/h25-35,40-43,68-69H,9-24,54-56H2,1-8H3,(H2,57,70)(H,58,76)(H,59,80)(H,60,78)(H,61,81)(H,62,77)(H,63,79)(H,64,71)(H,65,84)(H,66,83)(H,67,82)(H,72,73)(H,74,75)(H,85,86)/t27-,28+,29+,30-,31-,32-,33-,34-,35-,40?,41-,42-,43-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 1231.41 g/mol, XLogP of -5.75, 44 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 175744809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).