3-[(3R,4S,6R)-4-amino-7-(2-ethylbutylamino)-6-methyl-3-(2-methylpropyl)-7-oxoheptanoyl]-N,N-dipropylbenzamide

C31H53N3O3 — CID 58737841

IUPAC3-[(3R,4S,6R)-4-amino-7-(2-ethylbutylamino)-6-methyl-3-(2-methylpropyl)-7-oxoheptanoyl]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)C[C@@H](CC(C)C)[C@@H](N)C[C@@H](C)C(=O)NCC(CC)CC)c1
InChIInChI=1S/C31H53N3O3/c1-8-15-34(16-9-2)31(37)26-14-12-13-25(19-26)29(35)20-27(17-22(5)6)28(32)18-23(7)30(36)33-21-24(10-3)11-4/h12-14,19,22-24,27-28H,8-11,15-18,20-21,32H2,1-7H3,(H,33,36)/t23-,27-,28+/m1/s1
InChIKeyQXHYELXUENILRY-QPVYNBJUSA-N
MW515.78 g/mol
LogP6.09
Rot. Bonds18

About 3-[(3R,4S,6R)-4-amino-7-(2-ethylbutylamino)-6-methyl-3-(2-methylpropyl)-7-oxoheptanoyl]-N,N-dipropylbenzamide

3-[(3R,4S,6R)-4-amino-7-(2-ethylbutylamino)-6-methyl-3-(2-methylpropyl)-7-oxoheptanoyl]-N,N-dipropylbenzamide (PubChem CID 58737841) has the molecular formula C31H53N3O3 and a molecular weight of 515.78 g/mol. Its IUPAC name is 3-[(3R,4S,6R)-4-amino-7-(2-ethylbutylamino)-6-methyl-3-(2-methylpropyl)-7-oxoheptanoyl]-N,N-dipropylbenzamide.

Molecular Properties

Compound Name3-[(3R,4S,6R)-4-amino-7-(2-ethylbutylamino)-6-methyl-3-(2-methylpropyl)-7-oxoheptanoyl]-N,N-dipropylbenzamide
PubChem CID58737841
Molecular FormulaC31H53N3O3
Molecular Weight515.78 g/mol
Exact Mass515.41
IUPAC Name3-[(3R,4S,6R)-4-amino-7-(2-ethylbutylamino)-6-methyl-3-(2-methylpropyl)-7-oxoheptanoyl]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)C[C@@H](CC(C)C)[C@@H](N)C[C@@H](C)C(=O)NCC(CC)CC)c1
InChIInChI=1S/C31H53N3O3/c1-8-15-34(16-9-2)31(37)26-14-12-13-25(19-26)29(35)20-27(17-22(5)6)28(32)18-23(7)30(36)33-21-24(10-3)11-4/h12-14,19,22-24,27-28H,8-11,15-18,20-21,32H2,1-7H3,(H,33,36)/t23-,27-,28+/m1/s1
InChIKeyQXHYELXUENILRY-QPVYNBJUSA-N
XLogP6.09
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.78
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[2-amino-4-methyl-5-(2-methylpropylamino)-5-oxopentyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142843536
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-[(3S,4S,6R)-4-amino-1-cyclopropyl-6-methyl-7-[[(2S)-2-methylbutyl]amino]-7-oxoheptan-3-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58737855
1-N-[(2S,3S,5R)-3-amino-1-(2,3-difluorophenyl)-5-methyl-6-[[(2S)-2-methylbutyl]amino]-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58738097
1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58737936
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-[2-amino-5-(cyclopentylmethylamino)-4-methyl-5-oxopentyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,4-xylene
CID 142843712
1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58738071
1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(2,3-difluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58738224
1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156515
1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58737701
2-[[3-(dipropylcarbamoyl)benzoyl]amino]propanoic acid
CID 119348612

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S,6R)-4-amino-7-(2-ethylbutylamino)-6-methyl-3-(2-methylpropyl)-7-oxoheptanoyl]-N,N-dipropylbenzamide?
The IUPAC name of 3-[(3R,4S,6R)-4-amino-7-(2-ethylbutylamino)-6-methyl-3-(2-methylpropyl)-7-oxoheptanoyl]-N,N-dipropylbenzamide (CID 58737841) is 3-[(3R,4S,6R)-4-amino-7-(2-ethylbutylamino)-6-methyl-3-(2-methylpropyl)-7-oxoheptanoyl]-N,N-dipropylbenzamide.
What is the SMILES notation for 3-[(3R,4S,6R)-4-amino-7-(2-ethylbutylamino)-6-methyl-3-(2-methylpropyl)-7-oxoheptanoyl]-N,N-dipropylbenzamide?
The canonical SMILES for 3-[(3R,4S,6R)-4-amino-7-(2-ethylbutylamino)-6-methyl-3-(2-methylpropyl)-7-oxoheptanoyl]-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1cccc(C(=O)C[C@@H](CC(C)C)[C@@H](N)C[C@@H](C)C(=O)NCC(CC)CC)c1.
What is the InChIKey of 3-[(3R,4S,6R)-4-amino-7-(2-ethylbutylamino)-6-methyl-3-(2-methylpropyl)-7-oxoheptanoyl]-N,N-dipropylbenzamide?
The InChIKey is QXHYELXUENILRY-QPVYNBJUSA-N. The full InChI is InChI=1S/C31H53N3O3/c1-8-15-34(16-9-2)31(37)26-14-12-13-25(19-26)29(35)20-27(17-22(5)6)28(32)18-23(7)30(36)33-21-24(10-3)11-4/h12-14,19,22-24,27-28H,8-11,15-18,20-21,32H2,1-7H3,(H,33,36)/t23-,27-,28+/m1/s1.
What are the key properties of 3-[(3R,4S,6R)-4-amino-7-(2-ethylbutylamino)-6-methyl-3-(2-methylpropyl)-7-oxoheptanoyl]-N,N-dipropylbenzamide?
3-[(3R,4S,6R)-4-amino-7-(2-ethylbutylamino)-6-methyl-3-(2-methylpropyl)-7-oxoheptanoyl]-N,N-dipropylbenzamide has a molecular weight of 515.78 g/mol, XLogP of 6.09, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S,6R)-4-amino-7-(2-ethylbutylamino)-6-methyl-3-(2-methylpropyl)-7-oxoheptanoyl]-N,N-dipropylbenzamide is sourced from PubChem (CID 58737841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).