(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide

C36H40N4O3 — CID 71422059

IUPAC(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1)C(N)=O
InChIInChI=1S/C36H40N4O3/c1-26(2)23-31(34(37)42)40-35(43)32(24-27-15-7-3-8-16-27)39-33(41)25-38-36(28-17-9-4-10-18-28,29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-22,26,31-32,38H,23-25H2,1-2H3,(H2,37,42)(H,39,41)(H,40,43)/t31-,32-/m0/s1
InChIKeyVVBFVSUUHYHWTK-ACHIHNKUSA-N
MW576.74 g/mol
LogP4.31
Rot. Bonds14

About (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide

(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide (PubChem CID 71422059) has the molecular formula C36H40N4O3 and a molecular weight of 576.74 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide
PubChem CID71422059
Molecular FormulaC36H40N4O3
Molecular Weight576.74 g/mol
Exact Mass576.31
IUPAC Name(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1)C(N)=O
InChIInChI=1S/C36H40N4O3/c1-26(2)23-31(34(37)42)40-35(43)32(24-27-15-7-3-8-16-27)39-33(41)25-38-36(28-17-9-4-10-18-28,29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-22,26,31-32,38H,23-25H2,1-2H3,(H2,37,42)(H,39,41)(H,40,43)/t31-,32-/m0/s1
InChIKeyVVBFVSUUHYHWTK-ACHIHNKUSA-N
XLogP4.31
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.74
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide?
The IUPAC name of (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide (CID 71422059) is (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1)C(N)=O.
What is the InChIKey of (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide?
The InChIKey is VVBFVSUUHYHWTK-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H40N4O3/c1-26(2)23-31(34(37)42)40-35(43)32(24-27-15-7-3-8-16-27)39-33(41)25-38-36(28-17-9-4-10-18-28,29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-22,26,31-32,38H,23-25H2,1-2H3,(H2,37,42)(H,39,41)(H,40,43)/t31-,32-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide?
(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide has a molecular weight of 576.74 g/mol, XLogP of 4.31, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide is sourced from PubChem (CID 71422059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).