(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

C54H91N13O22S3 — CID 10214203

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 10214203) has the molecular formula C54H91N13O22S3 and a molecular weight of 1370.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 10214203
• Molecular Formula: C54H91N13O22S3
• Molecular Weight: 1370.59 g/mol
• Exact Mass: 1369.56
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C54H91N13O22S3/c1-11-24(6)40(50(84)56-19-35(70)58-31(17-37(73)74)47(81)61-32(18-38(75)76)48(82)62-33(54(88)89)16-22(2)3)65-51(85)39(23(4)5)64-46(80)29(12-13-36(71)72)59-43(77)25(7)57-45(79)30(14-15-92-10)60-49(83)34(21-91)63-52(86)41(26(8)68)67-53(87)42(27(9)69)66-44(78)28(55)20-90/h22-34,39-42,68-69,90-91H,11-21,55H2,1-10H3,(H,56,84)(H,57,79)(H,58,70)(H,59,77)(H,60,83)(H,61,81)(H,62,82)(H,63,86)(H,64,80)(H,65,85)(H,66,78)(H,67,87)(H,71,72)(H,73,74)(H,75,76)(H,88,89)/t24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,39-,40-,41-,42-/m0/s1
• InChIKey: WSCGGJIMYUAYPS-YVUAKFFXSA-N
• XLogP: -6.20
• TPSA: 564.88 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 22
• Rotatable Bonds: 44
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1370.59
LogP ≤ 5	-6.20
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (CID 10214203) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is WSCGGJIMYUAYPS-YVUAKFFXSA-N. The full InChI is InChI=1S/C54H91N13O22S3/c1-11-24(6)40(50(84)56-19-35(70)58-31(17-37(73)74)47(81)61-32(18-38(75)76)48(82)62-33(54(88)89)16-22(2)3)65-51(85)39(23(4)5)64-46(80)29(12-13-36(71)72)59-43(77)25(7)57-45(79)30(14-15-92-10)60-49(83)34(21-91)63-52(86)41(26(8)68)67-53(87)42(27(9)69)66-44(78)28(55)20-90/h22-34,39-42,68-69,90-91H,11-21,55H2,1-10H3,(H,56,84)(H,57,79)(H,58,70)(H,59,77)(H,60,83)(H,61,81)(H,62,82)(H,63,86)(H,64,80)(H,65,85)(H,66,78)(H,67,87)(H,71,72)(H,73,74)(H,75,76)(H,88,89)/t24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,39-,40-,41-,42-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1370.59 g/mol, XLogP of -6.20, 44 rotatable bonds, 21 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10214203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).