2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

C57H99N15O16S — CID 102119655

About 2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 102119655) has the molecular formula C57H99N15O16S and a molecular weight of 1282.57 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
• PubChem CID: 102119655
• Molecular Formula: C57H99N15O16S
• Molecular Weight: 1282.57 g/mol
• Exact Mass: 1281.71
• IUPAC Name: 2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C
• InChI: InChI=1S/C57H99N15O16S/c1-30(2)22-37(66-52(83)36(17-21-73)65-55(86)42-16-12-19-71(42)45(76)27-62-48(79)34(9)59)49(80)61-26-44(75)70-47(33(7)8)56(87)68-38(23-31(3)4)50(81)60-25-43(74)64-35(14-10-11-18-58)51(82)67-39(24-32(5)6)53(84)69-40(29-89)57(88)72-20-13-15-41(72)54(85)63-28-46(77)78/h30-42,47,73,89H,10-29,58-59H2,1-9H3,(H,60,81)(H,61,80)(H,62,79)(H,63,85)(H,64,74)(H,65,86)(H,66,83)(H,67,82)(H,68,87)(H,69,84)(H,70,75)(H,77,78)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,47-/m0/s1
• InChIKey: BCXCOQCBNYDMJQ-VGGCNYALSA-N
• XLogP: -4.51
• TPSA: 470.29 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.57
LogP ≤ 5	-4.51
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 102119655) is 2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is CC(C)C[C@H](NC(=O)[C@H](CCO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C.

What is the InChIKey of 2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The InChIKey is BCXCOQCBNYDMJQ-VGGCNYALSA-N. The full InChI is InChI=1S/C57H99N15O16S/c1-30(2)22-37(66-52(83)36(17-21-73)65-55(86)42-16-12-19-71(42)45(76)27-62-48(79)34(9)59)49(80)61-26-44(75)70-47(33(7)8)56(87)68-38(23-31(3)4)50(81)60-25-43(74)64-35(14-10-11-18-58)51(82)67-39(24-32(5)6)53(84)69-40(29-89)57(88)72-20-13-15-41(72)54(85)63-28-46(77)78/h30-42,47,73,89H,10-29,58-59H2,1-9H3,(H,60,81)(H,61,80)(H,62,79)(H,63,85)(H,64,74)(H,65,86)(H,66,83)(H,67,82)(H,68,87)(H,69,84)(H,70,75)(H,77,78)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,47-/m0/s1.

What are the key properties of 2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?

2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 1282.57 g/mol, XLogP of -4.51, 39 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 102119655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).