(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

C49H85N13O17 — CID 175921574

About (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 175921574) has the molecular formula C49H85N13O17 and a molecular weight of 1128.29 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 175921574
• Molecular Formula: C49H85N13O17
• Molecular Weight: 1128.29 g/mol
• Exact Mass: 1127.62
• IUPAC Name: (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)O
• InChI: InChI=1S/C49H85N13O17/c1-10-24(7)38(47(76)54-26(9)40(69)61-39(25(8)11-2)48(77)59-32(49(78)79)19-34(53)64)62-46(75)37(23(5)6)60-45(74)31(21-36(67)68)58-42(71)28(14-12-13-17-50)56-44(73)30(20-35(65)66)57-43(72)29(15-16-33(52)63)55-41(70)27(51)18-22(3)4/h22-32,37-39H,10-21,50-51H2,1-9H3,(H2,52,63)(H2,53,64)(H,54,76)(H,55,70)(H,56,73)(H,57,72)(H,58,71)(H,59,77)(H,60,74)(H,61,69)(H,62,75)(H,65,66)(H,67,68)(H,78,79)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,37-,38-,39-/m0/s1
• InChIKey: WYQBUOITBGZQQF-DJNVXLJRSA-N
• XLogP: -4.20
• TPSA: 512.02 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.29
LogP ≤ 5	-4.20
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (CID 175921574) is (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)O.

What is the InChIKey of (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is WYQBUOITBGZQQF-DJNVXLJRSA-N. The full InChI is InChI=1S/C49H85N13O17/c1-10-24(7)38(47(76)54-26(9)40(69)61-39(25(8)11-2)48(77)59-32(49(78)79)19-34(53)64)62-46(75)37(23(5)6)60-45(74)31(21-36(67)68)58-42(71)28(14-12-13-17-50)56-44(73)30(20-35(65)66)57-43(72)29(15-16-33(52)63)55-41(70)27(51)18-22(3)4/h22-32,37-39H,10-21,50-51H2,1-9H3,(H2,52,63)(H2,53,64)(H,54,76)(H,55,70)(H,56,73)(H,57,72)(H,58,71)(H,59,77)(H,60,74)(H,61,69)(H,62,75)(H,65,66)(H,67,68)(H,78,79)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,37-,38-,39-/m0/s1.

What are the key properties of (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1128.29 g/mol, XLogP of -4.20, 39 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175921574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).