1-N-[(2S,3R)-3-hydroxy-4-(2-naphthalen-2-ylpropan-2-ylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C37H45N3O3 — CID 71520766

IUPAC1-N-[(2S,3R)-3-hydroxy-4-(2-naphthalen-2-ylpropan-2-ylamino)-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)CNC(C)(C)c2ccc3ccccc3c2)c1
InChIInChI=1S/C37H45N3O3/c1-5-21-40(22-6-2)36(43)31-18-12-17-30(24-31)35(42)39-33(23-27-13-8-7-9-14-27)34(41)26-38-37(3,4)32-20-19-28-15-10-11-16-29(28)25-32/h7-20,24-25,33-34,38,41H,5-6,21-23,26H2,1-4H3,(H,39,42)/t33-,34+/m0/s1
InChIKeyQTZMXDPGLHKANY-SZAHLOSFSA-N
MW579.79 g/mol
LogP6.33
Rot. Bonds14

About 1-N-[(2S,3R)-3-hydroxy-4-(2-naphthalen-2-ylpropan-2-ylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-4-(2-naphthalen-2-ylpropan-2-ylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 71520766) has the molecular formula C37H45N3O3 and a molecular weight of 579.79 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-(2-naphthalen-2-ylpropan-2-ylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-3-hydroxy-4-(2-naphthalen-2-ylpropan-2-ylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID71520766
Molecular FormulaC37H45N3O3
Molecular Weight579.79 g/mol
Exact Mass579.35
IUPAC Name1-N-[(2S,3R)-3-hydroxy-4-(2-naphthalen-2-ylpropan-2-ylamino)-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)CNC(C)(C)c2ccc3ccccc3c2)c1
InChIInChI=1S/C37H45N3O3/c1-5-21-40(22-6-2)36(43)31-18-12-17-30(24-31)35(42)39-33(23-27-13-8-7-9-14-27)34(41)26-38-37(3,4)32-20-19-28-15-10-11-16-29(28)25-32/h7-20,24-25,33-34,38,41H,5-6,21-23,26H2,1-4H3,(H,39,42)/t33-,34+/m0/s1
InChIKeyQTZMXDPGLHKANY-SZAHLOSFSA-N
XLogP6.33
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.79
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[(3S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-hydroxybutyl]naphthalene-1-carboxamide
CID 461009
N-tert-butyl-2-(3-hydroxy-4-{2-[(2-hydroxyethyl)[2-(naphthalen-2-yl)propan-2-yl]carbamoyl]phenyl}butyl)-N-(2-hydroxyethyl)benzamide
CID 461061
2-(2-hydroxy-4-{2-[(2-hydroxyethyl)(2-phenylpropan-2-yl)carbamoyl]phenyl}butyl)-N-(2-hydroxyethyl)-5-methyl-N-(2-phenylpropan-2-yl)benzamide
CID 461065
N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-[(3-Iodobenzyl)amino]propyl}-5-Methyl-N,N-Dipropylisophthalamide
CID 11628951
N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
CID 11707063
3-Methylphenylalanine derivative, 22a
CID 11749915
3-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109352
N'-[(1s,2r)-2-[(2r,4s)-4-Benzylpiperidin-2-Yl]-1-(3,5-Difluorobenzyl)-2-Hydroxyethyl]-5-Methyl-N,N-Dipropylbenzene-1,3-Dicarboxamide
CID 24808496
Antimalarial agent 20
CID 71521073
Ahpba 39
CID 469385
3-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-phenethyl-hexahydropyrimidin-1-yl]methyl]benzamide
CID 471224
1-N-[(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-acetylphenyl)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644703

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-(2-naphthalen-2-ylpropan-2-ylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-(2-naphthalen-2-ylpropan-2-ylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 71520766) is 1-N-[(2S,3R)-3-hydroxy-4-(2-naphthalen-2-ylpropan-2-ylamino)-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-(2-naphthalen-2-ylpropan-2-ylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-(2-naphthalen-2-ylpropan-2-ylamino)-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)CNC(C)(C)c2ccc3ccccc3c2)c1.
What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-4-(2-naphthalen-2-ylpropan-2-ylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is QTZMXDPGLHKANY-SZAHLOSFSA-N. The full InChI is InChI=1S/C37H45N3O3/c1-5-21-40(22-6-2)36(43)31-18-12-17-30(24-31)35(42)39-33(23-27-13-8-7-9-14-27)34(41)26-38-37(3,4)32-20-19-28-15-10-11-16-29(28)25-32/h7-20,24-25,33-34,38,41H,5-6,21-23,26H2,1-4H3,(H,39,42)/t33-,34+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-3-hydroxy-4-(2-naphthalen-2-ylpropan-2-ylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-3-hydroxy-4-(2-naphthalen-2-ylpropan-2-ylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 579.79 g/mol, XLogP of 6.33, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-3-hydroxy-4-(2-naphthalen-2-ylpropan-2-ylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 71520766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).