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

C28H40N4O3 — CID 58714945

IUPAC1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(4-methylanilino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](C)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C28H40N4O3/c1-6-15-32(16-7-2)28(35)23-10-8-9-22(18-23)27(34)30-21(5)25(29)17-20(4)26(33)31-24-13-11-19(3)12-14-24/h8-14,18,20-21,25H,6-7,15-17,29H2,1-5H3,(H,30,34)(H,31,33)/t20-,21+,25+/m1/s1
InChIKeyOZLFFFDCXSDRAY-CZSZKKDXSA-N
MW480.65 g/mol
LogP4.37
Rot. Bonds12

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

1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(4-methylanilino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58714945) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(4-methylanilino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(4-methylanilino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID58714945
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC Name1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(4-methylanilino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](C)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C28H40N4O3/c1-6-15-32(16-7-2)28(35)23-10-8-9-22(18-23)27(34)30-21(5)25(29)17-20(4)26(33)31-24-13-11-19(3)12-14-24/h8-14,18,20-21,25H,6-7,15-17,29H2,1-5H3,(H,30,34)(H,31,33)/t20-,21+,25+/m1/s1
InChIKeyOZLFFFDCXSDRAY-CZSZKKDXSA-N
XLogP4.37
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

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-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156519
(3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid
CID 91575328
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-[(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
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-[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-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide
CID 173156754
1-N-[2-amino-5-(cyclopentylmethylamino)-4-methyl-5-oxopentyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,4-xylene
CID 142843712
[3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid
CID 67321927
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-[2-amino-4-methyl-5-(2-methylpropylamino)-5-oxopentyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142843536

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(4-methylanilino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 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) is 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(4-methylanilino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(4-methylanilino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(4-methylanilino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](C)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(4-methylanilino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is OZLFFFDCXSDRAY-CZSZKKDXSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-6-15-32(16-7-2)28(35)23-10-8-9-22(18-23)27(34)30-21(5)25(29)17-20(4)26(33)31-24-13-11-19(3)12-14-24/h8-14,18,20-21,25H,6-7,15-17,29H2,1-5H3,(H,30,34)(H,31,33)/t20-,21+,25+/m1/s1.
What are the key properties of 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(4-methylanilino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(4-methylanilino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 480.65 g/mol, XLogP of 4.37, 12 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-5-methyl-6-(4-methylanilino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58714945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).