(2R,3R)-3-methyl-1-N-[(2S)-3-methyl-1-(methylamino)butan-2-yl]-2-N-[(2S)-2-[4-(2-methylpropyl)phenyl]propyl]pentane-1,2-diamine

C25H47N3 — CID 24793499

IUPAC(2R,3R)-3-methyl-1-N-[(2S)-3-methyl-1-(methylamino)butan-2-yl]-2-N-[(2S)-2-[4-(2-methylpropyl)phenyl]propyl]pentane-1,2-diamine
SMILESCC[C@@H](C)[C@H](CN[C@H](CNC)C(C)C)NC[C@@H](C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C25H47N3/c1-9-20(6)25(17-28-24(16-26-8)19(4)5)27-15-21(7)23-12-10-22(11-13-23)14-18(2)3/h10-13,18-21,24-28H,9,14-17H2,1-8H3/t20-,21-,24-,25+/m1/s1
InChIKeyWEODAEXVSCPAJE-YENTXNKWSA-N
MW389.67 g/mol
LogP4.83
Rot. Bonds14

About (2R,3R)-3-methyl-1-N-[(2S)-3-methyl-1-(methylamino)butan-2-yl]-2-N-[(2S)-2-[4-(2-methylpropyl)phenyl]propyl]pentane-1,2-diamine

(2R,3R)-3-methyl-1-N-[(2S)-3-methyl-1-(methylamino)butan-2-yl]-2-N-[(2S)-2-[4-(2-methylpropyl)phenyl]propyl]pentane-1,2-diamine (PubChem CID 24793499) has the molecular formula C25H47N3 and a molecular weight of 389.67 g/mol. Its IUPAC name is (2R,3R)-3-methyl-1-N-[(2S)-3-methyl-1-(methylamino)butan-2-yl]-2-N-[(2S)-2-[4-(2-methylpropyl)phenyl]propyl]pentane-1,2-diamine.

Molecular Properties

Compound Name(2R,3R)-3-methyl-1-N-[(2S)-3-methyl-1-(methylamino)butan-2-yl]-2-N-[(2S)-2-[4-(2-methylpropyl)phenyl]propyl]pentane-1,2-diamine
PubChem CID24793499
Molecular FormulaC25H47N3
Molecular Weight389.67 g/mol
Exact Mass389.38
IUPAC Name(2R,3R)-3-methyl-1-N-[(2S)-3-methyl-1-(methylamino)butan-2-yl]-2-N-[(2S)-2-[4-(2-methylpropyl)phenyl]propyl]pentane-1,2-diamine
SMILESCC[C@@H](C)[C@H](CN[C@H](CNC)C(C)C)NC[C@@H](C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C25H47N3/c1-9-20(6)25(17-28-24(16-26-8)19(4)5)27-15-21(7)23-12-10-22(11-13-23)14-18(2)3/h10-13,18-21,24-28H,9,14-17H2,1-8H3/t20-,21-,24-,25+/m1/s1
InChIKeyWEODAEXVSCPAJE-YENTXNKWSA-N
XLogP4.83
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.67
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R,3R)-3-methyl-1-N-[(2S)-3-methyl-1-(methylamino)butan-2-yl]-2-N-[(2S)-2-[4-(2-methylpropyl)phenyl]propyl]pentane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methyl-1-N-[(2S)-3-methyl-1-(methylamino)butan-2-yl]-2-N-[(2S)-2-[4-(2-methylpropyl)phenyl]propyl]pentane-1,2-diamine?
The IUPAC name of (2R,3R)-3-methyl-1-N-[(2S)-3-methyl-1-(methylamino)butan-2-yl]-2-N-[(2S)-2-[4-(2-methylpropyl)phenyl]propyl]pentane-1,2-diamine (CID 24793499) is (2R,3R)-3-methyl-1-N-[(2S)-3-methyl-1-(methylamino)butan-2-yl]-2-N-[(2S)-2-[4-(2-methylpropyl)phenyl]propyl]pentane-1,2-diamine.
What is the SMILES notation for (2R,3R)-3-methyl-1-N-[(2S)-3-methyl-1-(methylamino)butan-2-yl]-2-N-[(2S)-2-[4-(2-methylpropyl)phenyl]propyl]pentane-1,2-diamine?
The canonical SMILES for (2R,3R)-3-methyl-1-N-[(2S)-3-methyl-1-(methylamino)butan-2-yl]-2-N-[(2S)-2-[4-(2-methylpropyl)phenyl]propyl]pentane-1,2-diamine is CC[C@@H](C)[C@H](CN[C@H](CNC)C(C)C)NC[C@@H](C)c1ccc(CC(C)C)cc1.
What is the InChIKey of (2R,3R)-3-methyl-1-N-[(2S)-3-methyl-1-(methylamino)butan-2-yl]-2-N-[(2S)-2-[4-(2-methylpropyl)phenyl]propyl]pentane-1,2-diamine?
The InChIKey is WEODAEXVSCPAJE-YENTXNKWSA-N. The full InChI is InChI=1S/C25H47N3/c1-9-20(6)25(17-28-24(16-26-8)19(4)5)27-15-21(7)23-12-10-22(11-13-23)14-18(2)3/h10-13,18-21,24-28H,9,14-17H2,1-8H3/t20-,21-,24-,25+/m1/s1.
What are the key properties of (2R,3R)-3-methyl-1-N-[(2S)-3-methyl-1-(methylamino)butan-2-yl]-2-N-[(2S)-2-[4-(2-methylpropyl)phenyl]propyl]pentane-1,2-diamine?
(2R,3R)-3-methyl-1-N-[(2S)-3-methyl-1-(methylamino)butan-2-yl]-2-N-[(2S)-2-[4-(2-methylpropyl)phenyl]propyl]pentane-1,2-diamine has a molecular weight of 389.67 g/mol, XLogP of 4.83, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methyl-1-N-[(2S)-3-methyl-1-(methylamino)butan-2-yl]-2-N-[(2S)-2-[4-(2-methylpropyl)phenyl]propyl]pentane-1,2-diamine is sourced from PubChem (CID 24793499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).