tert-butyl (3S,4S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-(dibenzylamino)-6-methylheptanoate

C41H52N2O2 — CID 139038052

IUPACtert-butyl (3S,4S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-(dibenzylamino)-6-methylheptanoate
SMILESCC(C)C[C@@H]([C@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C41H52N2O2/c1-32(2)27-38(42(29-34-19-11-7-12-20-34)30-35-21-13-8-14-22-35)39(28-40(44)45-41(4,5)6)43(31-36-23-15-9-16-24-36)33(3)37-25-17-10-18-26-37/h7-26,32-33,38-39H,27-31H2,1-6H3/t33-,38+,39+/m1/s1
InChIKeyKMXHOJUSICZIJE-IUNOAQLMSA-N
MW604.88 g/mol
LogP9.47
Rot. Bonds15

About tert-butyl (3S,4S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-(dibenzylamino)-6-methylheptanoate

tert-butyl (3S,4S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-(dibenzylamino)-6-methylheptanoate (PubChem CID 139038052) has the molecular formula C41H52N2O2 and a molecular weight of 604.88 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-(dibenzylamino)-6-methylheptanoate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-(dibenzylamino)-6-methylheptanoate
PubChem CID139038052
Molecular FormulaC41H52N2O2
Molecular Weight604.88 g/mol
Exact Mass604.40
IUPAC Nametert-butyl (3S,4S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-(dibenzylamino)-6-methylheptanoate
SMILESCC(C)C[C@@H]([C@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C41H52N2O2/c1-32(2)27-38(42(29-34-19-11-7-12-20-34)30-35-21-13-8-14-22-35)39(28-40(44)45-41(4,5)6)43(31-36-23-15-9-16-24-36)33(3)37-25-17-10-18-26-37/h7-26,32-33,38-39H,27-31H2,1-6H3/t33-,38+,39+/m1/s1
InChIKeyKMXHOJUSICZIJE-IUNOAQLMSA-N
XLogP9.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.88
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,4S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-(dibenzylamino)-6-methylheptanoate with MolForge

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Related Compounds

tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate
CID 11293421
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate
CID 10716471
cis-tert-butyl (1R,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10407376
tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate
CID 135001314
trans-tert-butyl (1S,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 140502070
Tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoate
CID 22146743
ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate
CID 53726154
(S)-3-[(R)-benzyl-(1-phenyl-ethyl)-amino]-3-(3-fluoro-phenyl)-propionic acid tert-butyl ester
CID 57120104
tert-butyl (3R)-3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoate
CID 69661800
tert-butyl (3S)-3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoate
CID 69661802
Ethyl 3-[benzyl(1-phenylethyl)amino]-3-(3-fluoro-4-phenylphenyl)propanoate
CID 69779747
3-[Benzyl-(1(R)-phenylethyl)-amino]-3-(2-fluoro-biphenyl-4-yl)-propionic acid ethyl ester
CID 69779750

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-(dibenzylamino)-6-methylheptanoate?
The IUPAC name of tert-butyl (3S,4S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-(dibenzylamino)-6-methylheptanoate (CID 139038052) is tert-butyl (3S,4S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-(dibenzylamino)-6-methylheptanoate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-(dibenzylamino)-6-methylheptanoate?
The canonical SMILES for tert-butyl (3S,4S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-(dibenzylamino)-6-methylheptanoate is CC(C)C[C@@H]([C@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl (3S,4S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-(dibenzylamino)-6-methylheptanoate?
The InChIKey is KMXHOJUSICZIJE-IUNOAQLMSA-N. The full InChI is InChI=1S/C41H52N2O2/c1-32(2)27-38(42(29-34-19-11-7-12-20-34)30-35-21-13-8-14-22-35)39(28-40(44)45-41(4,5)6)43(31-36-23-15-9-16-24-36)33(3)37-25-17-10-18-26-37/h7-26,32-33,38-39H,27-31H2,1-6H3/t33-,38+,39+/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-(dibenzylamino)-6-methylheptanoate?
tert-butyl (3S,4S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-(dibenzylamino)-6-methylheptanoate has a molecular weight of 604.88 g/mol, XLogP of 9.47, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-(dibenzylamino)-6-methylheptanoate is sourced from PubChem (CID 139038052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).