(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid

C75H105N17O19S2 — CID 88774977

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 88774977) has the molecular formula C75H105N17O19S2 and a molecular weight of 1612.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 88774977
• Molecular Formula: C75H105N17O19S2
• Molecular Weight: 1612.90 g/mol
• Exact Mass: 1611.72
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](N)CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CS)C(=O)O)C(C)O
• InChI: InChI=1S/C75H105N17O19S2/c1-41(81-65(100)51(27-15-17-29-76)84-72(107)58(39-112)82-60(97)36-80-64(99)49(78)37-93)63(98)85-53(31-44-19-7-4-8-20-44)67(102)86-54(32-45-21-9-5-10-22-45)68(103)87-56(34-47-35-79-50-26-14-13-25-48(47)50)69(104)83-52(28-16-18-30-77)66(101)91-61(42(2)95)73(108)88-55(33-46-23-11-6-12-24-46)70(105)92-62(43(3)96)74(109)89-57(38-94)71(106)90-59(40-113)75(110)111/h4-14,19-26,35,41-43,49,51-59,61-62,79,93-96,112-113H,15-18,27-34,36-40,76-78H2,1-3H3,(H,80,99)(H,81,100)(H,82,97)(H,83,104)(H,84,107)(H,85,98)(H,86,102)(H,87,103)(H,88,108)(H,89,109)(H,90,106)(H,91,101)(H,92,105)(H,110,111)/t41-,42?,43?,49+,51-,52-,53-,54-,55+,56+,57-,58-,59+,61-,62-/m0/s1
• InChIKey: APVRELNMAMHERL-OTFJLRNFSA-N
• XLogP: -5.33
• TPSA: 590.37 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 23
• Rotatable Bonds: 49
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.90
LogP ≤ 5	-5.33
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	23

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-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid (CID 88774977) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid is CC(O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](N)CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CS)C(=O)O)C(C)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is APVRELNMAMHERL-OTFJLRNFSA-N. The full InChI is InChI=1S/C75H105N17O19S2/c1-41(81-65(100)51(27-15-17-29-76)84-72(107)58(39-112)82-60(97)36-80-64(99)49(78)37-93)63(98)85-53(31-44-19-7-4-8-20-44)67(102)86-54(32-45-21-9-5-10-22-45)68(103)87-56(34-47-35-79-50-26-14-13-25-48(47)50)69(104)83-52(28-16-18-30-77)66(101)91-61(42(2)95)73(108)88-55(33-46-23-11-6-12-24-46)70(105)92-62(43(3)96)74(109)89-57(38-94)71(106)90-59(40-113)75(110)111/h4-14,19-26,35,41-43,49,51-59,61-62,79,93-96,112-113H,15-18,27-34,36-40,76-78H2,1-3H3,(H,80,99)(H,81,100)(H,82,97)(H,83,104)(H,84,107)(H,85,98)(H,86,102)(H,87,103)(H,88,108)(H,89,109)(H,90,106)(H,91,101)(H,92,105)(H,110,111)/t41-,42?,43?,49+,51-,52-,53-,54-,55+,56+,57-,58-,59+,61-,62-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1612.90 g/mol, XLogP of -5.33, 49 rotatable bonds, 24 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 88774977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).