1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H41N3O4 — CID 10280094

IUPAC1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](CO)c2ccccc2)c1
InChIInChI=1S/C32H41N3O4/c1-3-18-35(19-4-2)32(39)27-17-11-16-26(21-27)31(38)34-28(20-24-12-7-5-8-13-24)30(37)22-33-29(23-36)25-14-9-6-10-15-25/h5-17,21,28-30,33,36-37H,3-4,18-20,22-23H2,1-2H3,(H,34,38)/t28-,29-,30+/m0/s1
InChIKeyOANVSBDISUEJHZ-OIFRRMEBSA-N
MW531.70 g/mol
LogP3.97
Rot. Bonds15

About 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10280094) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID10280094
Molecular FormulaC32H41N3O4
Molecular Weight531.70 g/mol
Exact Mass531.31
IUPAC Name1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](CO)c2ccccc2)c1
InChIInChI=1S/C32H41N3O4/c1-3-18-35(19-4-2)32(39)27-17-11-16-26(21-27)31(38)34-28(20-24-12-7-5-8-13-24)30(37)22-33-29(23-36)25-14-9-6-10-15-25/h5-17,21,28-30,33,36-37H,3-4,18-20,22-23H2,1-2H3,(H,34,38)/t28-,29-,30+/m0/s1
InChIKeyOANVSBDISUEJHZ-OIFRRMEBSA-N
XLogP3.97
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-[(2S,3R)-4-[[chloro(phenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 139979471
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
1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
CID 159840111
1-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10118610
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R)-1-phenylpropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68611406
1-N-[(2S,3R)-4-[(2,4-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10303420
1-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10280660
1-N-[(2S)-3-hydroxy-1-phenyl-4-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609200
2-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608913
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
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,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58619801

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10280094) is 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](CO)c2ccccc2)c1.
What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is OANVSBDISUEJHZ-OIFRRMEBSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-3-18-35(19-4-2)32(39)27-17-11-16-26(21-27)31(38)34-28(20-24-12-7-5-8-13-24)30(37)22-33-29(23-36)25-14-9-6-10-15-25/h5-17,21,28-30,33,36-37H,3-4,18-20,22-23H2,1-2H3,(H,34,38)/t28-,29-,30+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 531.70 g/mol, XLogP of 3.97, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10280094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).