(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoic acid

C74H130N20O19S — CID 175859297

About (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 175859297) has the molecular formula C74H130N20O19S and a molecular weight of 1636.04 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoic acid
• PubChem CID: 175859297
• Molecular Formula: C74H130N20O19S
• Molecular Weight: 1636.04 g/mol
• Exact Mass: 1634.95
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC
• InChI: InChI=1S/C74H130N20O19S/c1-13-41(9)57(72(111)93-58(42(10)14-2)71(110)89-53(36-96)67(106)85-49(31-38(3)4)64(103)90-54(37-114)68(107)84-47(26-18-20-28-75)61(100)82-43(11)73(112)113)91-55(98)34-81-69(108)59(44(12)97)94-62(101)48(27-19-21-29-76)83-65(104)51(33-45-23-16-15-17-24-45)86-66(105)52(35-95)88-63(102)50(32-39(5)6)87-70(109)56(40(7)8)92-60(99)46(77)25-22-30-80-74(78)79/h15-17,23-24,38-44,46-54,56-59,95-97,114H,13-14,18-22,25-37,75-77H2,1-12H3,(H,81,108)(H,82,100)(H,83,104)(H,84,107)(H,85,106)(H,86,105)(H,87,109)(H,88,102)(H,89,110)(H,90,103)(H,91,98)(H,92,99)(H,93,111)(H,94,101)(H,112,113)(H4,78,79,80)/t41-,42-,43-,44+,46-,47-,48-,49-,50-,51-,52-,53-,54-,56-,57-,58-,59-/m0/s1
• InChIKey: RZKINKTUYRNESH-SCLSTVMMSA-N
• XLogP: -5.47
• TPSA: 647.85 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 23
• Rotatable Bonds: 56
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1636.04
LogP ≤ 5	-5.47
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoic acid (CID 175859297) is (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoic acid?

The InChIKey is RZKINKTUYRNESH-SCLSTVMMSA-N. The full InChI is InChI=1S/C74H130N20O19S/c1-13-41(9)57(72(111)93-58(42(10)14-2)71(110)89-53(36-96)67(106)85-49(31-38(3)4)64(103)90-54(37-114)68(107)84-47(26-18-20-28-75)61(100)82-43(11)73(112)113)91-55(98)34-81-69(108)59(44(12)97)94-62(101)48(27-19-21-29-76)83-65(104)51(33-45-23-16-15-17-24-45)86-66(105)52(35-95)88-63(102)50(32-39(5)6)87-70(109)56(40(7)8)92-60(99)46(77)25-22-30-80-74(78)79/h15-17,23-24,38-44,46-54,56-59,95-97,114H,13-14,18-22,25-37,75-77H2,1-12H3,(H,81,108)(H,82,100)(H,83,104)(H,84,107)(H,85,106)(H,86,105)(H,87,109)(H,88,102)(H,89,110)(H,90,103)(H,91,98)(H,92,99)(H,93,111)(H,94,101)(H,112,113)(H4,78,79,80)/t41-,42-,43-,44+,46-,47-,48-,49-,50-,51-,52-,53-,54-,56-,57-,58-,59-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 1636.04 g/mol, XLogP of -5.47, 56 rotatable bonds, 24 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 175859297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).