3-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide

C28H33N3O3 — CID 71716402

IUPAC3-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)c1
InChIInChI=1S/C28H33N3O3/c1-20(32)30-24-16-10-13-22(18-24)27(34)31-25(17-21-11-6-4-7-12-21)26(33)19-29-28(2,3)23-14-8-5-9-15-23/h4-16,18,25-26,29,33H,17,19H2,1-3H3,(H,30,32)(H,31,34)/t25-,26+/m0/s1
InChIKeySELZDJFSSOUGBW-IZZNHLLZSA-N
MW459.59 g/mol
LogP3.87
Rot. Bonds10

About 3-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide

3-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide (PubChem CID 71716402) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide
PubChem CID71716402
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name3-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)c1
InChIInChI=1S/C28H33N3O3/c1-20(32)30-24-16-10-13-22(18-24)27(34)31-25(17-21-11-6-4-7-12-21)26(33)19-29-28(2,3)23-14-8-5-9-15-23/h4-16,18,25-26,29,33H,17,19H2,1-3H3,(H,30,32)(H,31,34)/t25-,26+/m0/s1
InChIKeySELZDJFSSOUGBW-IZZNHLLZSA-N
XLogP3.87
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide?
The IUPAC name of 3-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide (CID 71716402) is 3-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide.
What is the SMILES notation for 3-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide?
The canonical SMILES for 3-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide is CC(=O)Nc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)c1.
What is the InChIKey of 3-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide?
The InChIKey is SELZDJFSSOUGBW-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-20(32)30-24-16-10-13-22(18-24)27(34)31-25(17-21-11-6-4-7-12-21)26(33)19-29-28(2,3)23-14-8-5-9-15-23/h4-16,18,25-26,29,33H,17,19H2,1-3H3,(H,30,32)(H,31,34)/t25-,26+/m0/s1.
What are the key properties of 3-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide?
3-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide has a molecular weight of 459.59 g/mol, XLogP of 3.87, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide is sourced from PubChem (CID 71716402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).