1-N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C33H41FN4O3 — CID 5494423

IUPAC1-N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C33H41FN4O3/c1-4-18-38(19-5-2)33(41)26-13-9-12-25(22-26)32(40)37-30(21-24-10-7-6-8-11-24)29(35)20-23(3)31(39)36-28-16-14-27(34)15-17-28/h6-17,22-23,29-30H,4-5,18-21,35H2,1-3H3,(H,36,39)(H,37,40)/t23-,29+,30+/m1/s1
InChIKeyPZHFCAIXAVDQAK-STQWGSIPSA-N
MW560.71 g/mol
LogP5.42
Rot. Bonds14

About 1-N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 5494423) has the molecular formula C33H41FN4O3 and a molecular weight of 560.71 g/mol. Its IUPAC name is 1-N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID5494423
Molecular FormulaC33H41FN4O3
Molecular Weight560.71 g/mol
Exact Mass560.32
IUPAC Name1-N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C33H41FN4O3/c1-4-18-38(19-5-2)33(41)26-13-9-12-25(22-26)32(40)37-30(21-24-10-7-6-8-11-24)29(35)20-23(3)31(39)36-28-16-14-27(34)15-17-28/h6-17,22-23,29-30H,4-5,18-21,35H2,1-3H3,(H,36,39)(H,37,40)/t23-,29+,30+/m1/s1
InChIKeyPZHFCAIXAVDQAK-STQWGSIPSA-N
XLogP5.42
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 5494423) is 1-N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of 1-N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is PZHFCAIXAVDQAK-STQWGSIPSA-N. The full InChI is InChI=1S/C33H41FN4O3/c1-4-18-38(19-5-2)33(41)26-13-9-12-25(22-26)32(40)37-30(21-24-10-7-6-8-11-24)29(35)20-23(3)31(39)36-28-16-14-27(34)15-17-28/h6-17,22-23,29-30H,4-5,18-21,35H2,1-3H3,(H,36,39)(H,37,40)/t23-,29+,30+/m1/s1.
What are the key properties of 1-N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 560.71 g/mol, XLogP of 5.42, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 5494423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).