(4S)-4-amino-4-(4-phenyl-1,3-thiazol-2-yl)-N-tritylbutanamide

C32H29N3OS — CID 156868882

IUPAC(4S)-4-amino-4-(4-phenyl-1,3-thiazol-2-yl)-N-tritylbutanamide
SMILESN[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C32H29N3OS/c33-28(31-34-29(23-37-31)24-13-5-1-6-14-24)21-22-30(36)35-32(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,23,28H,21-22,33H2,(H,35,36)/t28-/m0/s1
InChIKeyISRGFCZCVPUSBH-NDEPHWFRSA-N
MW503.67 g/mol
LogP6.70
Rot. Bonds9

About (4S)-4-amino-4-(4-phenyl-1,3-thiazol-2-yl)-N-tritylbutanamide

(4S)-4-amino-4-(4-phenyl-1,3-thiazol-2-yl)-N-tritylbutanamide (PubChem CID 156868882) has the molecular formula C32H29N3OS and a molecular weight of 503.67 g/mol. Its IUPAC name is (4S)-4-amino-4-(4-phenyl-1,3-thiazol-2-yl)-N-tritylbutanamide.

Molecular Properties

Compound Name(4S)-4-amino-4-(4-phenyl-1,3-thiazol-2-yl)-N-tritylbutanamide
PubChem CID156868882
Molecular FormulaC32H29N3OS
Molecular Weight503.67 g/mol
Exact Mass503.20
IUPAC Name(4S)-4-amino-4-(4-phenyl-1,3-thiazol-2-yl)-N-tritylbutanamide
SMILESN[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C32H29N3OS/c33-28(31-34-29(23-37-31)24-13-5-1-6-14-24)21-22-30(36)35-32(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,23,28H,21-22,33H2,(H,35,36)/t28-/m0/s1
InChIKeyISRGFCZCVPUSBH-NDEPHWFRSA-N
XLogP6.70
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 56.70
H-Bond Donors ≤ 52
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 (4S)-4-amino-4-(4-phenyl-1,3-thiazol-2-yl)-N-tritylbutanamide?
The IUPAC name of (4S)-4-amino-4-(4-phenyl-1,3-thiazol-2-yl)-N-tritylbutanamide (CID 156868882) is (4S)-4-amino-4-(4-phenyl-1,3-thiazol-2-yl)-N-tritylbutanamide.
What is the SMILES notation for (4S)-4-amino-4-(4-phenyl-1,3-thiazol-2-yl)-N-tritylbutanamide?
The canonical SMILES for (4S)-4-amino-4-(4-phenyl-1,3-thiazol-2-yl)-N-tritylbutanamide is N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of (4S)-4-amino-4-(4-phenyl-1,3-thiazol-2-yl)-N-tritylbutanamide?
The InChIKey is ISRGFCZCVPUSBH-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H29N3OS/c33-28(31-34-29(23-37-31)24-13-5-1-6-14-24)21-22-30(36)35-32(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,23,28H,21-22,33H2,(H,35,36)/t28-/m0/s1.
What are the key properties of (4S)-4-amino-4-(4-phenyl-1,3-thiazol-2-yl)-N-tritylbutanamide?
(4S)-4-amino-4-(4-phenyl-1,3-thiazol-2-yl)-N-tritylbutanamide has a molecular weight of 503.67 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-(4-phenyl-1,3-thiazol-2-yl)-N-tritylbutanamide is sourced from PubChem (CID 156868882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).