(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

C69H95N15O25S3 — CID 71613744

About (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (PubChem CID 71613744) has the molecular formula C69H95N15O25S3 and a molecular weight of 1630.80 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• PubChem CID: 71613744
• Molecular Formula: C69H95N15O25S3
• Molecular Weight: 1630.80 g/mol
• Exact Mass: 1629.58
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSCC(=O)Nc1ccccc1)C(=O)N[C@@H](CSCC(=O)Nc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C69H95N15O25S3/c1-36(73-62(101)44(25-27-110-3)78-64(103)47(29-56(94)95)76-51(87)31-72-61(100)46(28-38-17-19-41(86)20-18-38)81-68(107)58(37(2)85)84-60(99)42(71)21-23-54(90)91)59(98)80-48(30-57(96)97)65(104)82-50(33-112-35-53(89)75-40-14-8-5-9-15-40)67(106)83-49(32-111-34-52(88)74-39-12-6-4-7-13-39)66(105)77-43(22-24-55(92)93)63(102)79-45(69(108)109)16-10-11-26-70/h4-9,12-15,17-20,36-37,42-50,58,85-86H,10-11,16,21-35,70-71H2,1-3H3,(H,72,100)(H,73,101)(H,74,88)(H,75,89)(H,76,87)(H,77,105)(H,78,103)(H,79,102)(H,80,98)(H,81,107)(H,82,104)(H,83,106)(H,84,99)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,108,109)/t36-,37+,42-,43-,44-,45-,46-,47-,48-,49-,50-,58-/m0/s1
• InChIKey: AMJZGRWKBISLQC-WKPJSYKHSA-N
• XLogP: -3.98
• TPSA: 657.30 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 25
• Rotatable Bonds: 53
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1630.80
LogP ≤ 5	-3.98
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (CID 71613744) is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSCC(=O)Nc1ccccc1)C(=O)N[C@@H](CSCC(=O)Nc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The InChIKey is AMJZGRWKBISLQC-WKPJSYKHSA-N. The full InChI is InChI=1S/C69H95N15O25S3/c1-36(73-62(101)44(25-27-110-3)78-64(103)47(29-56(94)95)76-51(87)31-72-61(100)46(28-38-17-19-41(86)20-18-38)81-68(107)58(37(2)85)84-60(99)42(71)21-23-54(90)91)59(98)80-48(30-57(96)97)65(104)82-50(33-112-35-53(89)75-40-14-8-5-9-15-40)67(106)83-49(32-111-34-52(88)74-39-12-6-4-7-13-39)66(105)77-43(22-24-55(92)93)63(102)79-45(69(108)109)16-10-11-26-70/h4-9,12-15,17-20,36-37,42-50,58,85-86H,10-11,16,21-35,70-71H2,1-3H3,(H,72,100)(H,73,101)(H,74,88)(H,75,89)(H,76,87)(H,77,105)(H,78,103)(H,79,102)(H,80,98)(H,81,107)(H,82,104)(H,83,106)(H,84,99)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,108,109)/t36-,37+,42-,43-,44-,45-,46-,47-,48-,49-,50-,58-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid has a molecular weight of 1630.80 g/mol, XLogP of -3.98, 53 rotatable bonds, 22 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-3-(2-anilino-2-oxoethyl)sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 71613744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).