(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C33H40N6O5S — CID 175774195

IUPAC(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](C)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C33H40N6O5S/c1-22(29(41)39-27(31(43)44)19-12-20-36-32(34)35)37-30(42)28(38-23(2)40)21-45-33(24-13-6-3-7-14-24,25-15-8-4-9-16-25)26-17-10-5-11-18-26/h3-11,13-18,22,27-28H,12,19-21H2,1-2H3,(H,37,42)(H,38,40)(H,39,41)(H,43,44)(H4,34,35,36)/t22-,27-,28-/m1/s1
InChIKeyONJJNMDANXYJEB-MWVDVNALSA-N
MW632.79 g/mol
LogP2.34
Rot. Bonds16

About (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 175774195) has the molecular formula C33H40N6O5S and a molecular weight of 632.79 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID175774195
Molecular FormulaC33H40N6O5S
Molecular Weight632.79 g/mol
Exact Mass632.28
IUPAC Name(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](C)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C33H40N6O5S/c1-22(29(41)39-27(31(43)44)19-12-20-36-32(34)35)37-30(42)28(38-23(2)40)21-45-33(24-13-6-3-7-14-24,25-15-8-4-9-16-25)26-17-10-5-11-18-26/h3-11,13-18,22,27-28H,12,19-21H2,1-2H3,(H,37,42)(H,38,40)(H,39,41)(H,43,44)(H4,34,35,36)/t22-,27-,28-/m1/s1
InChIKeyONJJNMDANXYJEB-MWVDVNALSA-N
XLogP2.34
TPSA189.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 52.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 46883591
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
2-[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 18237739
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 4556905
2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18240779
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 18742303
5-(diaminomethylideneamino)-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]pentanoic acid
CID 22657266
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide
CID 167095807
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18232615
2-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid
CID 58855683
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid
CID 71520529
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10078659

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 175774195) is (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](C)C(=O)N[C@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is ONJJNMDANXYJEB-MWVDVNALSA-N. The full InChI is InChI=1S/C33H40N6O5S/c1-22(29(41)39-27(31(43)44)19-12-20-36-32(34)35)37-30(42)28(38-23(2)40)21-45-33(24-13-6-3-7-14-24,25-15-8-4-9-16-25)26-17-10-5-11-18-26/h3-11,13-18,22,27-28H,12,19-21H2,1-2H3,(H,37,42)(H,38,40)(H,39,41)(H,43,44)(H4,34,35,36)/t22-,27-,28-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 632.79 g/mol, XLogP of 2.34, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 175774195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).