(1S)-1-[(4R,5R)-5-[(1S)-1-amino-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutan-1-amine

C25H36N2O2 — CID 67834194

IUPAC(1S)-1-[(4R,5R)-5-[(1S)-1-amino-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutan-1-amine
SMILESCC1(C)O[C@H]([C@@H](N)CCCc2ccccc2)[C@@H]([C@@H](N)CCCc2ccccc2)O1
InChIInChI=1S/C25H36N2O2/c1-25(2)28-23(21(26)17-9-15-19-11-5-3-6-12-19)24(29-25)22(27)18-10-16-20-13-7-4-8-14-20/h3-8,11-14,21-24H,9-10,15-18,26-27H2,1-2H3/t21-,22-,23+,24+/m0/s1
InChIKeyIIBXTTXTHKDPAY-CJRSTVEYSA-N
MW396.57 g/mol
LogP4.21
Rot. Bonds10

About (1S)-1-[(4R,5R)-5-[(1S)-1-amino-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutan-1-amine

(1S)-1-[(4R,5R)-5-[(1S)-1-amino-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutan-1-amine (PubChem CID 67834194) has the molecular formula C25H36N2O2 and a molecular weight of 396.57 g/mol. Its IUPAC name is (1S)-1-[(4R,5R)-5-[(1S)-1-amino-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[(4R,5R)-5-[(1S)-1-amino-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutan-1-amine
PubChem CID67834194
Molecular FormulaC25H36N2O2
Molecular Weight396.57 g/mol
Exact Mass396.28
IUPAC Name(1S)-1-[(4R,5R)-5-[(1S)-1-amino-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutan-1-amine
SMILESCC1(C)O[C@H]([C@@H](N)CCCc2ccccc2)[C@@H]([C@@H](N)CCCc2ccccc2)O1
InChIInChI=1S/C25H36N2O2/c1-25(2)28-23(21(26)17-9-15-19-11-5-3-6-12-19)24(29-25)22(27)18-10-16-20-13-7-4-8-14-20/h3-8,11-14,21-24H,9-10,15-18,26-27H2,1-2H3/t21-,22-,23+,24+/m0/s1
InChIKeyIIBXTTXTHKDPAY-CJRSTVEYSA-N
XLogP4.21
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4R,5R)-5-[(1S)-1-amino-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutan-1-amine?
The IUPAC name of (1S)-1-[(4R,5R)-5-[(1S)-1-amino-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutan-1-amine (CID 67834194) is (1S)-1-[(4R,5R)-5-[(1S)-1-amino-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutan-1-amine.
What is the SMILES notation for (1S)-1-[(4R,5R)-5-[(1S)-1-amino-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutan-1-amine?
The canonical SMILES for (1S)-1-[(4R,5R)-5-[(1S)-1-amino-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutan-1-amine is CC1(C)O[C@H]([C@@H](N)CCCc2ccccc2)[C@@H]([C@@H](N)CCCc2ccccc2)O1.
What is the InChIKey of (1S)-1-[(4R,5R)-5-[(1S)-1-amino-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutan-1-amine?
The InChIKey is IIBXTTXTHKDPAY-CJRSTVEYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-25(2)28-23(21(26)17-9-15-19-11-5-3-6-12-19)24(29-25)22(27)18-10-16-20-13-7-4-8-14-20/h3-8,11-14,21-24H,9-10,15-18,26-27H2,1-2H3/t21-,22-,23+,24+/m0/s1.
What are the key properties of (1S)-1-[(4R,5R)-5-[(1S)-1-amino-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutan-1-amine?
(1S)-1-[(4R,5R)-5-[(1S)-1-amino-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutan-1-amine has a molecular weight of 396.57 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4R,5R)-5-[(1S)-1-amino-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutan-1-amine is sourced from PubChem (CID 67834194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).