3,5-dihydroxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide

C34H35N3O3 — CID 10302134

IUPAC3,5-dihydroxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide
SMILESCNC[C@@H](Cc1ccc2ccccc2c1)NC[C@H](Cc1cccc2ccccc12)NC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C34H35N3O3/c1-35-21-29(16-23-13-14-24-7-2-3-9-26(24)15-23)36-22-30(37-34(40)28-18-31(38)20-32(39)19-28)17-27-11-6-10-25-8-4-5-12-33(25)27/h2-15,18-20,29-30,35-36,38-39H,16-17,21-22H2,1H3,(H,37,40)/t29-,30+/m1/s1
InChIKeyBIQKIJIKBIBACU-IHLOFXLRSA-N
MW533.67 g/mol
LogP5.17
Rot. Bonds11

About 3,5-dihydroxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide

3,5-dihydroxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide (PubChem CID 10302134) has the molecular formula C34H35N3O3 and a molecular weight of 533.67 g/mol. Its IUPAC name is 3,5-dihydroxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dihydroxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide
PubChem CID10302134
Molecular FormulaC34H35N3O3
Molecular Weight533.67 g/mol
Exact Mass533.27
IUPAC Name3,5-dihydroxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide
SMILESCNC[C@@H](Cc1ccc2ccccc2c1)NC[C@H](Cc1cccc2ccccc12)NC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C34H35N3O3/c1-35-21-29(16-23-13-14-24-7-2-3-9-26(24)15-23)36-22-30(37-34(40)28-18-31(38)20-32(39)19-28)17-27-11-6-10-25-8-4-5-12-33(25)27/h2-15,18-20,29-30,35-36,38-39H,16-17,21-22H2,1H3,(H,37,40)/t29-,30+/m1/s1
InChIKeyBIQKIJIKBIBACU-IHLOFXLRSA-N
XLogP5.17
TPSA93.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 55.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-3,5-dimethoxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide
CID 10144796
3,4,5-trimethoxy-N-[(2R)-1-[[(2S)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide
CID 10232205
ethyl 2,6-dimethoxy-4-[[(2S)-1-[[(2S)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]carbamoyl]benzoate
CID 10189508
3,5-dihydroxy-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 107861182
(2S)-1-N-methyl-2-N-[(2S)-2-[2-[4-(2-methylpropyl)phenyl]propylamino]-3-naphthalen-2-ylpropyl]-3-naphthalen-2-ylpropane-1,2-diamine
CID 71815018
3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoic acid
CID 169444867
(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropyl]amino]-3-phenylpropanoic acid
CID 175552755
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
N-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide
CID 10162340
2-N,6-N-bis[(2S)-1-hydroxy-3-naphthalen-1-ylpropan-2-yl]pyridine-2,6-dicarboxamide
CID 71614579
1-(4-fluorophenyl)-2-methylpropan-1-one;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene;2-propan-2-ylnaphthalene
CID 159254072
(3S)-4-naphthalen-2-yl-3-[(2-phenylacetyl)amino]butanoic acid
CID 67360770

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide?
The IUPAC name of 3,5-dihydroxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide (CID 10302134) is 3,5-dihydroxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide.
What is the SMILES notation for 3,5-dihydroxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide?
The canonical SMILES for 3,5-dihydroxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide is CNC[C@@H](Cc1ccc2ccccc2c1)NC[C@H](Cc1cccc2ccccc12)NC(=O)c1cc(O)cc(O)c1.
What is the InChIKey of 3,5-dihydroxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide?
The InChIKey is BIQKIJIKBIBACU-IHLOFXLRSA-N. The full InChI is InChI=1S/C34H35N3O3/c1-35-21-29(16-23-13-14-24-7-2-3-9-26(24)15-23)36-22-30(37-34(40)28-18-31(38)20-32(39)19-28)17-27-11-6-10-25-8-4-5-12-33(25)27/h2-15,18-20,29-30,35-36,38-39H,16-17,21-22H2,1H3,(H,37,40)/t29-,30+/m1/s1.
What are the key properties of 3,5-dihydroxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide?
3,5-dihydroxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide has a molecular weight of 533.67 g/mol, XLogP of 5.17, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide is sourced from PubChem (CID 10302134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).