(4S)-4,7-diamino-1-naphthalen-2-yloxy-2-(2-phenylethylamino)heptan-3-one

C25H31N3O2 — CID 70209457

IUPAC(4S)-4,7-diamino-1-naphthalen-2-yloxy-2-(2-phenylethylamino)heptan-3-one
SMILESNCCC[C@H](N)C(=O)C(COc1ccc2ccccc2c1)NCCc1ccccc1
InChIInChI=1S/C25H31N3O2/c26-15-6-11-23(27)25(29)24(28-16-14-19-7-2-1-3-8-19)18-30-22-13-12-20-9-4-5-10-21(20)17-22/h1-5,7-10,12-13,17,23-24,28H,6,11,14-16,18,26-27H2/t23-,24?/m0/s1
InChIKeyRASUNWUTACRBJG-UXMRNZNESA-N
MW405.54 g/mol
LogP3.05
Rot. Bonds12

About (4S)-4,7-diamino-1-naphthalen-2-yloxy-2-(2-phenylethylamino)heptan-3-one

(4S)-4,7-diamino-1-naphthalen-2-yloxy-2-(2-phenylethylamino)heptan-3-one (PubChem CID 70209457) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (4S)-4,7-diamino-1-naphthalen-2-yloxy-2-(2-phenylethylamino)heptan-3-one.

Molecular Properties

Compound Name(4S)-4,7-diamino-1-naphthalen-2-yloxy-2-(2-phenylethylamino)heptan-3-one
PubChem CID70209457
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(4S)-4,7-diamino-1-naphthalen-2-yloxy-2-(2-phenylethylamino)heptan-3-one
SMILESNCCC[C@H](N)C(=O)C(COc1ccc2ccccc2c1)NCCc1ccccc1
InChIInChI=1S/C25H31N3O2/c26-15-6-11-23(27)25(29)24(28-16-14-19-7-2-1-3-8-19)18-30-22-13-12-20-9-4-5-10-21(20)17-22/h1-5,7-10,12-13,17,23-24,28H,6,11,14-16,18,26-27H2/t23-,24?/m0/s1
InChIKeyRASUNWUTACRBJG-UXMRNZNESA-N
XLogP3.05
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-2-naphthalen-2-yloxypentanoic acid
CID 112514781
naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid
CID 20662291
2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid
CID 11162055
carbonic acid;(2S)-2,5-diamino-N-naphthalen-2-ylpentanamide
CID 90473324
4-naphthalen-2-yloxy-N-(2-phenylethyl)butan-1-amine
CID 10064569
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-yloxypropanoate
CID 118862766
2-(3-phenylpropoxy)naphthalene
CID 13432986
methyl 2-amino-4-naphthalen-2-yloxybutanoate
CID 63041604
(2S)-2,5-diamino-N-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide
CID 170783522
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
methyl 2-(2-phenylethylamino)hexanoate
CID 103868302
ethyl 2-(5-aminopentylamino)-4-phenylbutanoate
CID 70340285

Frequently Asked Questions

What is the IUPAC name of (4S)-4,7-diamino-1-naphthalen-2-yloxy-2-(2-phenylethylamino)heptan-3-one?
The IUPAC name of (4S)-4,7-diamino-1-naphthalen-2-yloxy-2-(2-phenylethylamino)heptan-3-one (CID 70209457) is (4S)-4,7-diamino-1-naphthalen-2-yloxy-2-(2-phenylethylamino)heptan-3-one.
What is the SMILES notation for (4S)-4,7-diamino-1-naphthalen-2-yloxy-2-(2-phenylethylamino)heptan-3-one?
The canonical SMILES for (4S)-4,7-diamino-1-naphthalen-2-yloxy-2-(2-phenylethylamino)heptan-3-one is NCCC[C@H](N)C(=O)C(COc1ccc2ccccc2c1)NCCc1ccccc1.
What is the InChIKey of (4S)-4,7-diamino-1-naphthalen-2-yloxy-2-(2-phenylethylamino)heptan-3-one?
The InChIKey is RASUNWUTACRBJG-UXMRNZNESA-N. The full InChI is InChI=1S/C25H31N3O2/c26-15-6-11-23(27)25(29)24(28-16-14-19-7-2-1-3-8-19)18-30-22-13-12-20-9-4-5-10-21(20)17-22/h1-5,7-10,12-13,17,23-24,28H,6,11,14-16,18,26-27H2/t23-,24?/m0/s1.
What are the key properties of (4S)-4,7-diamino-1-naphthalen-2-yloxy-2-(2-phenylethylamino)heptan-3-one?
(4S)-4,7-diamino-1-naphthalen-2-yloxy-2-(2-phenylethylamino)heptan-3-one has a molecular weight of 405.54 g/mol, XLogP of 3.05, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,7-diamino-1-naphthalen-2-yloxy-2-(2-phenylethylamino)heptan-3-one is sourced from PubChem (CID 70209457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).