(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C54H81N13O18S2 — CID 175693833

About (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175693833) has the molecular formula C54H81N13O18S2 and a molecular weight of 1264.45 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 175693833
• Molecular Formula: C54H81N13O18S2
• Molecular Weight: 1264.45 g/mol
• Exact Mass: 1263.53
• IUPAC Name: (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C54H81N13O18S2/c55-18-2-1-7-32(58-47(77)34(25-68)60-44(74)31(56)16-17-43(72)73)46(76)59-33(23-29-12-14-30(70)15-13-29)45(75)57-24-42(71)64-19-5-10-40(64)53(83)66-21-4-9-39(66)50(80)63-37(28-87)51(81)65-20-3-8-38(65)49(79)61-35(26-69)48(78)62-36(27-86)52(82)67-22-6-11-41(67)54(84)85/h12-15,31-41,68-70,86-87H,1-11,16-28,55-56H2,(H,57,75)(H,58,77)(H,59,76)(H,60,74)(H,61,79)(H,62,78)(H,63,80)(H,72,73)(H,84,85)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
• InChIKey: ZUFUOGYMPXRNFB-AKGSOWRCSA-N
• XLogP: -5.83
• TPSA: 472.27 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.45
LogP ≤ 5	-5.83
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

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)-1-[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 175693833) is (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZUFUOGYMPXRNFB-AKGSOWRCSA-N. The full InChI is InChI=1S/C54H81N13O18S2/c55-18-2-1-7-32(58-47(77)34(25-68)60-44(74)31(56)16-17-43(72)73)46(76)59-33(23-29-12-14-30(70)15-13-29)45(75)57-24-42(71)64-19-5-10-40(64)53(83)66-21-4-9-39(66)50(80)63-37(28-87)51(81)65-20-3-8-38(65)49(79)61-35(26-69)48(78)62-36(27-86)52(82)67-22-6-11-41(67)54(84)85/h12-15,31-41,68-70,86-87H,1-11,16-28,55-56H2,(H,57,75)(H,58,77)(H,59,76)(H,60,74)(H,61,79)(H,62,78)(H,63,80)(H,72,73)(H,84,85)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1.

What are the key properties of (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1264.45 g/mol, XLogP of -5.83, 32 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175693833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).