(2R,3S)-3-amino-1-[5-(heptan-4-ylamino)heptylamino]-4-phenylbutan-2-ol

C24H45N3O — CID 69435788

IUPAC(2R,3S)-3-amino-1-[5-(heptan-4-ylamino)heptylamino]-4-phenylbutan-2-ol
SMILESCCCC(CCC)NC(CC)CCCCNC[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C24H45N3O/c1-4-12-22(13-5-2)27-21(6-3)16-10-11-17-26-19-24(28)23(25)18-20-14-8-7-9-15-20/h7-9,14-15,21-24,26-28H,4-6,10-13,16-19,25H2,1-3H3/t21?,23-,24+/m0/s1
InChIKeyQRIXBDLZJUOATD-RPFBHVFUSA-N
MW391.64 g/mol
LogP4.01
Rot. Bonds17

About (2R,3S)-3-amino-1-[5-(heptan-4-ylamino)heptylamino]-4-phenylbutan-2-ol

(2R,3S)-3-amino-1-[5-(heptan-4-ylamino)heptylamino]-4-phenylbutan-2-ol (PubChem CID 69435788) has the molecular formula C24H45N3O and a molecular weight of 391.64 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-[5-(heptan-4-ylamino)heptylamino]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-[5-(heptan-4-ylamino)heptylamino]-4-phenylbutan-2-ol
PubChem CID69435788
Molecular FormulaC24H45N3O
Molecular Weight391.64 g/mol
Exact Mass391.36
IUPAC Name(2R,3S)-3-amino-1-[5-(heptan-4-ylamino)heptylamino]-4-phenylbutan-2-ol
SMILESCCCC(CCC)NC(CC)CCCCNC[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C24H45N3O/c1-4-12-22(13-5-2)27-21(6-3)16-10-11-17-26-19-24(28)23(25)18-20-14-8-7-9-15-20/h7-9,14-15,21-24,26-28H,4-6,10-13,16-19,25H2,1-3H3/t21?,23-,24+/m0/s1
InChIKeyQRIXBDLZJUOATD-RPFBHVFUSA-N
XLogP4.01
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.64
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol
CID 57428241
(2S)-3-amino-4-phenyl-1-(2-propoxyethylamino)butan-2-ol
CID 142662271
(2R,3S)-3-amino-4-phenyl-1-(2-phenylethylamino)butan-2-ol
CID 68607283
(2S,3R)-2-amino-1-phenyloctadecan-3-ol
CID 118735812
(2R,3S)-3-amino-1-(benzylamino)-4-phenylbutan-2-ol
CID 57428240
(2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662276
(2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608457
(2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608839
1-phenylhexane-2,3-diol
CID 68731092
(3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride
CID 69361052
(2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol
CID 68887734
(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol
CID 68609022

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-[5-(heptan-4-ylamino)heptylamino]-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-amino-1-[5-(heptan-4-ylamino)heptylamino]-4-phenylbutan-2-ol (CID 69435788) is (2R,3S)-3-amino-1-[5-(heptan-4-ylamino)heptylamino]-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-1-[5-(heptan-4-ylamino)heptylamino]-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-1-[5-(heptan-4-ylamino)heptylamino]-4-phenylbutan-2-ol is CCCC(CCC)NC(CC)CCCCNC[C@@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2R,3S)-3-amino-1-[5-(heptan-4-ylamino)heptylamino]-4-phenylbutan-2-ol?
The InChIKey is QRIXBDLZJUOATD-RPFBHVFUSA-N. The full InChI is InChI=1S/C24H45N3O/c1-4-12-22(13-5-2)27-21(6-3)16-10-11-17-26-19-24(28)23(25)18-20-14-8-7-9-15-20/h7-9,14-15,21-24,26-28H,4-6,10-13,16-19,25H2,1-3H3/t21?,23-,24+/m0/s1.
What are the key properties of (2R,3S)-3-amino-1-[5-(heptan-4-ylamino)heptylamino]-4-phenylbutan-2-ol?
(2R,3S)-3-amino-1-[5-(heptan-4-ylamino)heptylamino]-4-phenylbutan-2-ol has a molecular weight of 391.64 g/mol, XLogP of 4.01, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-1-[5-(heptan-4-ylamino)heptylamino]-4-phenylbutan-2-ol is sourced from PubChem (CID 69435788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).