(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

C49H79N13O14S2 — CID 134825527

About (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 134825527) has the molecular formula C49H79N13O14S2 and a molecular weight of 1138.38 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 134825527
• Molecular Formula: C49H79N13O14S2
• Molecular Weight: 1138.38 g/mol
• Exact Mass: 1137.53
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C49H79N13O14S2/c1-26(2)19-32(58-42(68)30(13-8-9-17-50)56-45(71)33(57-41(67)29(51)23-63)20-28-11-6-5-7-12-28)44(70)60-35(25-78)48(74)62-18-10-14-36(62)47(73)54-21-38(65)53-22-39(66)55-31(15-16-37(52)64)43(69)59-34(24-77)46(72)61-40(27(3)4)49(75)76/h5-7,11-12,26-27,29-36,40,63,77-78H,8-10,13-25,50-51H2,1-4H3,(H2,52,64)(H,53,65)(H,54,73)(H,55,66)(H,56,71)(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H,61,72)(H,75,76)/t29-,30-,31-,32-,33-,34-,35-,36-,40-/m0/s1
• InChIKey: PMCVRTPALFYVSL-MJAVZSKTSA-N
• XLogP: -4.79
• TPSA: 434.87 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.38
LogP ≤ 5	-4.79
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

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 (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (CID 134825527) is (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

The InChIKey is PMCVRTPALFYVSL-MJAVZSKTSA-N. The full InChI is InChI=1S/C49H79N13O14S2/c1-26(2)19-32(58-42(68)30(13-8-9-17-50)56-45(71)33(57-41(67)29(51)23-63)20-28-11-6-5-7-12-28)44(70)60-35(25-78)48(74)62-18-10-14-36(62)47(73)54-21-38(65)53-22-39(66)55-31(15-16-37(52)64)43(69)59-34(24-77)46(72)61-40(27(3)4)49(75)76/h5-7,11-12,26-27,29-36,40,63,77-78H,8-10,13-25,50-51H2,1-4H3,(H2,52,64)(H,53,65)(H,54,73)(H,55,66)(H,56,71)(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H,61,72)(H,75,76)/t29-,30-,31-,32-,33-,34-,35-,36-,40-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 1138.38 g/mol, XLogP of -4.79, 35 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 134825527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).