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

C27H42N2O4 — CID 46209424

IUPAC(2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexylmethyl)butanoic acid
SMILESCCC1(CC)c2cc(C(N)=O)ccc2C[C@H](OC)[C@H]1NCC[C@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C27H42N2O4/c1-4-27(5-2)22-16-20(25(28)30)12-11-19(22)17-23(33-3)24(27)29-14-13-21(26(31)32)15-18-9-7-6-8-10-18/h11-12,16,18,21,23-24,29H,4-10,13-15,17H2,1-3H3,(H2,28,30)(H,31,32)/t21-,23+,24-/m1/s1
InChIKeyAMMHQMIASWQZNQ-YFNKSVMNSA-N
MW458.64 g/mol
LogP4.43
Rot. Bonds11

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

(2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexylmethyl)butanoic acid (PubChem CID 46209424) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is (2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexylmethyl)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexylmethyl)butanoic acid
PubChem CID46209424
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Name(2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexylmethyl)butanoic acid
SMILESCCC1(CC)c2cc(C(N)=O)ccc2C[C@H](OC)[C@H]1NCC[C@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C27H42N2O4/c1-4-27(5-2)22-16-20(25(28)30)12-11-19(22)17-23(33-3)24(27)29-14-13-21(26(31)32)15-18-9-7-6-8-10-18/h11-12,16,18,21,23-24,29H,4-10,13-15,17H2,1-3H3,(H2,28,30)(H,31,32)/t21-,23+,24-/m1/s1
InChIKeyAMMHQMIASWQZNQ-YFNKSVMNSA-N
XLogP4.43
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexylmethyl)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexylmethyl)butanoic acid?
The IUPAC name of (2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexylmethyl)butanoic acid (CID 46209424) is (2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexylmethyl)butanoic acid.
What is the SMILES notation for (2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexylmethyl)butanoic acid?
The canonical SMILES for (2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexylmethyl)butanoic acid is CCC1(CC)c2cc(C(N)=O)ccc2C[C@H](OC)[C@H]1NCC[C@H](CC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexylmethyl)butanoic acid?
The InChIKey is AMMHQMIASWQZNQ-YFNKSVMNSA-N. The full InChI is InChI=1S/C27H42N2O4/c1-4-27(5-2)22-16-20(25(28)30)12-11-19(22)17-23(33-3)24(27)29-14-13-21(26(31)32)15-18-9-7-6-8-10-18/h11-12,16,18,21,23-24,29H,4-10,13-15,17H2,1-3H3,(H2,28,30)(H,31,32)/t21-,23+,24-/m1/s1.
What are the key properties of (2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexylmethyl)butanoic acid?
(2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexylmethyl)butanoic acid has a molecular weight of 458.64 g/mol, XLogP of 4.43, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexylmethyl)butanoic acid is sourced from PubChem (CID 46209424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).