ethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate

C29H38N2O7 — CID 59636953

IUPACethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate
SMILESCCCN(CCC)C(=O)c1cccc(NC(=O)[C@H](O)[C@@H](O)C(=O)C[C@@H](Cc2ccccc2)C(=O)OCC)c1
InChIInChI=1S/C29H38N2O7/c1-4-15-31(16-5-2)28(36)21-13-10-14-23(18-21)30-27(35)26(34)25(33)24(32)19-22(29(37)38-6-3)17-20-11-8-7-9-12-20/h7-14,18,22,25-26,33-34H,4-6,15-17,19H2,1-3H3,(H,30,35)/t22-,25+,26-/m1/s1
InChIKeyKPAANMKLQSFBTM-ZSQFBXSQSA-N
MW526.63 g/mol
LogP2.99
Rot. Bonds15

About ethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate

ethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate (PubChem CID 59636953) has the molecular formula C29H38N2O7 and a molecular weight of 526.63 g/mol. Its IUPAC name is ethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate.

Molecular Properties

Compound Nameethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate
PubChem CID59636953
Molecular FormulaC29H38N2O7
Molecular Weight526.63 g/mol
Exact Mass526.27
IUPAC Nameethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate
SMILESCCCN(CCC)C(=O)c1cccc(NC(=O)[C@H](O)[C@@H](O)C(=O)C[C@@H](Cc2ccccc2)C(=O)OCC)c1
InChIInChI=1S/C29H38N2O7/c1-4-15-31(16-5-2)28(36)21-13-10-14-23(18-21)30-27(35)26(34)25(33)24(32)19-22(29(37)38-6-3)17-20-11-8-7-9-12-20/h7-14,18,22,25-26,33-34H,4-6,15-17,19H2,1-3H3,(H,30,35)/t22-,25+,26-/m1/s1
InChIKeyKPAANMKLQSFBTM-ZSQFBXSQSA-N
XLogP2.99
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate with MolForge

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Related Compounds

methyl 4-[[[(2R,3R)-4-[3-(dipropylcarbamoyl)anilino]-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]benzoate
CID 25002524
4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid
CID 69288506
1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156519
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,N-dipropylbenzamide;hydrochloride
CID 119282808
3-[(2-phenoxyacetyl)amino]-N,N-dipropylbenzamide
CID 26162248
3-[[2-(methylamino)acetyl]amino]-N,N-dipropylbenzamide
CID 54820981
3-[[2-(3-phenylmethoxyanilino)acetyl]amino]-N,N-dipropylbenzamide
CID 54826503
3-[[2-(ethylamino)acetyl]amino]-N,N-dipropylbenzamide
CID 54820598
3-[[3-(2-phenylethoxy)benzoyl]amino]-N,N-dipropylbenzamide
CID 26162531
ethyl 2-benzyl-3-(phenylcarbamoylamino)propanoate
CID 60612388
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
diethyl (2S)-2-benzylbutanedioate
CID 24748926

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate?
The IUPAC name of ethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate (CID 59636953) is ethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate.
What is the SMILES notation for ethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate?
The canonical SMILES for ethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate is CCCN(CCC)C(=O)c1cccc(NC(=O)[C@H](O)[C@@H](O)C(=O)C[C@@H](Cc2ccccc2)C(=O)OCC)c1.
What is the InChIKey of ethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate?
The InChIKey is KPAANMKLQSFBTM-ZSQFBXSQSA-N. The full InChI is InChI=1S/C29H38N2O7/c1-4-15-31(16-5-2)28(36)21-13-10-14-23(18-21)30-27(35)26(34)25(33)24(32)19-22(29(37)38-6-3)17-20-11-8-7-9-12-20/h7-14,18,22,25-26,33-34H,4-6,15-17,19H2,1-3H3,(H,30,35)/t22-,25+,26-/m1/s1.
What are the key properties of ethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate?
ethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate has a molecular weight of 526.63 g/mol, XLogP of 2.99, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate is sourced from PubChem (CID 59636953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).