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

C35H45FN4O3 — CID 58714827

IUPAC1-N-[(2S,3S,5S)-3-amino-5-[(4-fluorophenyl)carbamoyl]-6-methyl-1-phenylheptan-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(=O)Nc2ccc(F)cc2)C(C)C)c1
InChIInChI=1S/C35H45FN4O3/c1-5-19-40(20-6-2)35(43)27-14-10-13-26(22-27)33(41)39-32(21-25-11-8-7-9-12-25)31(37)23-30(24(3)4)34(42)38-29-17-15-28(36)16-18-29/h7-18,22,24,30-32H,5-6,19-21,23,37H2,1-4H3,(H,38,42)(H,39,41)/t30-,31-,32-/m0/s1
InChIKeyALHQXURCDNEHES-CPCREDONSA-N
MW588.77 g/mol
LogP6.06
Rot. Bonds15

About 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

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 (PubChem CID 58714827) has the molecular formula C35H45FN4O3 and a molecular weight of 588.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-N-[(2S,3S,5S)-3-amino-5-[(4-fluorophenyl)carbamoyl]-6-methyl-1-phenylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID58714827
Molecular FormulaC35H45FN4O3
Molecular Weight588.77 g/mol
Exact Mass588.35
IUPAC Name1-N-[(2S,3S,5S)-3-amino-5-[(4-fluorophenyl)carbamoyl]-6-methyl-1-phenylheptan-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(=O)Nc2ccc(F)cc2)C(C)C)c1
InChIInChI=1S/C35H45FN4O3/c1-5-19-40(20-6-2)35(43)27-14-10-13-26(22-27)33(41)39-32(21-25-11-8-7-9-12-25)31(37)23-30(24(3)4)34(42)38-29-17-15-28(36)16-18-29/h7-18,22,24,30-32H,5-6,19-21,23,37H2,1-4H3,(H,38,42)(H,39,41)/t30-,31-,32-/m0/s1
InChIKeyALHQXURCDNEHES-CPCREDONSA-N
XLogP6.06
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58737879
1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156519
1-N-[(2R,4S)-4-methyl-5-(4-methylanilino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156714
1-N-[(2S,3S,5R)-3-amino-6-(cyclohexylmethylamino)-1-(3-fluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58738165
1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(4-methylanilino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58714945
1-N-[(2S,3S,5R)-3-amino-5-methyl-6-[3-methyl-4-(2-methylpropyl)-2H-triazol-1-yl]-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142843651
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
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
1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-hydroxyethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10226207
[3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid
CID 67321927
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@H](C(=O)Nc2ccc(F)cc2)C(C)C)c1.
What is the InChIKey of 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?
The InChIKey is ALHQXURCDNEHES-CPCREDONSA-N. The full InChI is InChI=1S/C35H45FN4O3/c1-5-19-40(20-6-2)35(43)27-14-10-13-26(22-27)33(41)39-32(21-25-11-8-7-9-12-25)31(37)23-30(24(3)4)34(42)38-29-17-15-28(36)16-18-29/h7-18,22,24,30-32H,5-6,19-21,23,37H2,1-4H3,(H,38,42)(H,39,41)/t30-,31-,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 588.77 g/mol, XLogP of 6.06, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58714827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).