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

C32H40FN3O4 — CID 58737832

IUPACN-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-pentan-3-yloxybenzamide
SMILESCCC(CC)Oc1cc(OC)cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C32H40FN3O4/c1-5-26(6-2)40-28-19-23(18-27(20-28)39-4)32(38)36-30(17-22-10-8-7-9-11-22)29(34)16-21(3)31(37)35-25-14-12-24(33)13-15-25/h7-15,18-21,26,29-30H,5-6,16-17,34H2,1-4H3,(H,35,37)(H,36,38)/t21-,29+,30+/m1/s1
InChIKeyNYXPCDJYDHSRTC-RIGQTMPJSA-N
MW549.69 g/mol
LogP5.74
Rot. Bonds14

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

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-pentan-3-yloxybenzamide (PubChem CID 58737832) has the molecular formula C32H40FN3O4 and a molecular weight of 549.69 g/mol. Its IUPAC name is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-pentan-3-yloxybenzamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-pentan-3-yloxybenzamide
PubChem CID58737832
Molecular FormulaC32H40FN3O4
Molecular Weight549.69 g/mol
Exact Mass549.30
IUPAC NameN-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-pentan-3-yloxybenzamide
SMILESCCC(CC)Oc1cc(OC)cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C32H40FN3O4/c1-5-26(6-2)40-28-19-23(18-27(20-28)39-4)32(38)36-30(17-22-10-8-7-9-11-22)29(34)16-21(3)31(37)35-25-14-12-24(33)13-15-25/h7-15,18-21,26,29-30H,5-6,16-17,34H2,1-4H3,(H,35,37)(H,36,38)/t21-,29+,30+/m1/s1
InChIKeyNYXPCDJYDHSRTC-RIGQTMPJSA-N
XLogP5.74
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(methylamino)-5-pentan-3-yloxybenzamide
CID 142843867
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide
CID 58738017
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide
CID 58738127
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(2-methylpropyl)pyrrolidine-1-carbonyl]benzamide
CID 58737812
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide
CID 58737931
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-propan-2-yloxybenzamide
CID 58738131
1-N-[(2S,3S,5S)-3-amino-5-[(4-fluorophenyl)carbamoyl]-6-methyl-1-phenylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58714827
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-4-carboxamide
CID 58738099
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-(2-ethylpiperidine-1-carbonyl)pyridine-4-carboxamide
CID 58737881
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[(2S)-2-butylpyrrolidine-1-carbonyl]benzamide
CID 58737923
1-N-[3-amino-6-(4-fluoroanilino)-5-(hydroxymethyl)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 21062157
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]thiophene-2-carboxamide
CID 58737979

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-pentan-3-yloxybenzamide?
The IUPAC name of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-pentan-3-yloxybenzamide (CID 58737832) is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-pentan-3-yloxybenzamide.
What is the SMILES notation for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-pentan-3-yloxybenzamide?
The canonical SMILES for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-pentan-3-yloxybenzamide is CCC(CC)Oc1cc(OC)cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-pentan-3-yloxybenzamide?
The InChIKey is NYXPCDJYDHSRTC-RIGQTMPJSA-N. The full InChI is InChI=1S/C32H40FN3O4/c1-5-26(6-2)40-28-19-23(18-27(20-28)39-4)32(38)36-30(17-22-10-8-7-9-11-22)29(34)16-21(3)31(37)35-25-14-12-24(33)13-15-25/h7-15,18-21,26,29-30H,5-6,16-17,34H2,1-4H3,(H,35,37)(H,36,38)/t21-,29+,30+/m1/s1.
What are the key properties of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-pentan-3-yloxybenzamide?
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-pentan-3-yloxybenzamide has a molecular weight of 549.69 g/mol, XLogP of 5.74, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-pentan-3-yloxybenzamide is sourced from PubChem (CID 58737832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).