(2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid

C57H99N17O17S2 — CID 175749609

About (2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 175749609) has the molecular formula C57H99N17O17S2 and a molecular weight of 1358.65 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 175749609
• Molecular Formula: C57H99N17O17S2
• Molecular Weight: 1358.65 g/mol
• Exact Mass: 1357.68
• IUPAC Name: (2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
• InChI: InChI=1S/C57H99N17O17S2/c1-9-27(4)41(69-40(78)23-63-46(80)32(58)25-92)51(85)65-33(15-12-20-62-57(60)61)47(81)72-44(31(8)76)53(87)64-30(7)45(79)67-35(24-75)48(82)71-43(29(6)11-3)55(89)74-22-14-17-38(74)54(88)73-21-13-16-37(73)50(84)70-42(28(5)10-2)52(86)68-36(26-93)49(83)66-34(56(90)91)18-19-39(59)77/h27-38,41-44,75-76,92-93H,9-26,58H2,1-8H3,(H2,59,77)(H,63,80)(H,64,87)(H,65,85)(H,66,83)(H,67,79)(H,68,86)(H,69,78)(H,70,84)(H,71,82)(H,72,81)(H,90,91)(H4,60,61,62)/t27-,28-,29-,30-,31+,32-,33-,34-,35-,36-,37-,38-,41-,42-,43-,44-/m0/s1
• InChIKey: BEEMVZLIMOSCGT-ZNWSGNCNSA-N
• XLogP: -6.43
• TPSA: 542.89 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.65
LogP ≤ 5	-6.43
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	20

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)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (CID 175749609) is (2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O.

What is the InChIKey of (2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is BEEMVZLIMOSCGT-ZNWSGNCNSA-N. The full InChI is InChI=1S/C57H99N17O17S2/c1-9-27(4)41(69-40(78)23-63-46(80)32(58)25-92)51(85)65-33(15-12-20-62-57(60)61)47(81)72-44(31(8)76)53(87)64-30(7)45(79)67-35(24-75)48(82)71-43(29(6)11-3)55(89)74-22-14-17-38(74)54(88)73-21-13-16-37(73)50(84)70-42(28(5)10-2)52(86)68-36(26-93)49(83)66-34(56(90)91)18-19-39(59)77/h27-38,41-44,75-76,92-93H,9-26,58H2,1-8H3,(H2,59,77)(H,63,80)(H,64,87)(H,65,85)(H,66,83)(H,67,79)(H,68,86)(H,69,78)(H,70,84)(H,71,82)(H,72,81)(H,90,91)(H4,60,61,62)/t27-,28-,29-,30-,31+,32-,33-,34-,35-,36-,37-,38-,41-,42-,43-,44-/m0/s1.

What are the key properties of (2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1358.65 g/mol, XLogP of -6.43, 40 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175749609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).