(2R)-2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]hexanoic acid

C24H38N2O4 — CID 42633460

IUPAC(2R)-2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]hexanoic acid
SMILESCCCC[C@H](CCN[C@@H]1[C@@H](OC)Cc2ccc(C(N)=O)cc2C1(CC)CC)C(=O)O
InChIInChI=1S/C24H38N2O4/c1-5-8-9-16(23(28)29)12-13-26-21-20(30-4)15-17-10-11-18(22(25)27)14-19(17)24(21,6-2)7-3/h10-11,14,16,20-21,26H,5-9,12-13,15H2,1-4H3,(H2,25,27)(H,28,29)/t16-,20+,21-/m1/s1
InChIKeyLWFVSHOPLHLEQG-TYCQWZJGSA-N
MW418.58 g/mol
LogP3.65
Rot. Bonds12

About (2R)-2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]hexanoic acid

(2R)-2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]hexanoic acid (PubChem CID 42633460) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is (2R)-2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]hexanoic acid
PubChem CID42633460
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name(2R)-2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]hexanoic acid
SMILESCCCC[C@H](CCN[C@@H]1[C@@H](OC)Cc2ccc(C(N)=O)cc2C1(CC)CC)C(=O)O
InChIInChI=1S/C24H38N2O4/c1-5-8-9-16(23(28)29)12-13-26-21-20(30-4)15-17-10-11-18(22(25)27)14-19(17)24(21,6-2)7-3/h10-11,14,16,20-21,26H,5-9,12-13,15H2,1-4H3,(H2,25,27)(H,28,29)/t16-,20+,21-/m1/s1
InChIKeyLWFVSHOPLHLEQG-TYCQWZJGSA-N
XLogP3.65
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]hexanoic acid?
The IUPAC name of (2R)-2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]hexanoic acid (CID 42633460) is (2R)-2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]hexanoic acid.
What is the SMILES notation for (2R)-2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]hexanoic acid?
The canonical SMILES for (2R)-2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]hexanoic acid is CCCC[C@H](CCN[C@@H]1[C@@H](OC)Cc2ccc(C(N)=O)cc2C1(CC)CC)C(=O)O.
What is the InChIKey of (2R)-2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]hexanoic acid?
The InChIKey is LWFVSHOPLHLEQG-TYCQWZJGSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-5-8-9-16(23(28)29)12-13-26-21-20(30-4)15-17-10-11-18(22(25)27)14-19(17)24(21,6-2)7-3/h10-11,14,16,20-21,26H,5-9,12-13,15H2,1-4H3,(H2,25,27)(H,28,29)/t16-,20+,21-/m1/s1.
What are the key properties of (2R)-2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]hexanoic acid?
(2R)-2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]hexanoic acid has a molecular weight of 418.58 g/mol, XLogP of 3.65, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]hexanoic acid is sourced from PubChem (CID 42633460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).