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

C27H42N2O5 — CID 86294366

IUPAC(2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(4-hydroxycyclohexyl)methyl]butanoic acid
SMILESCCC1(CC)c2cc(C(N)=O)ccc2C[C@H](OC)C1NCC[C@H](CC1CCC(O)CC1)C(=O)O
InChIInChI=1S/C27H42N2O5/c1-4-27(5-2)22-15-19(25(28)31)9-8-18(22)16-23(34-3)24(27)29-13-12-20(26(32)33)14-17-6-10-21(30)11-7-17/h8-9,15,17,20-21,23-24,29-30H,4-7,10-14,16H2,1-3H3,(H2,28,31)(H,32,33)/t17?,20-,21?,23+,24?/m1/s1
InChIKeyGSBZXYSVWLWHBX-ZUDFYAEVSA-N
MW474.64 g/mol
LogP3.40
Rot. Bonds11

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

(2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(4-hydroxycyclohexyl)methyl]butanoic acid (PubChem CID 86294366) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 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-[(4-hydroxycyclohexyl)methyl]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-[(4-hydroxycyclohexyl)methyl]butanoic acid
PubChem CID86294366
Molecular FormulaC27H42N2O5
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Name(2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(4-hydroxycyclohexyl)methyl]butanoic acid
SMILESCCC1(CC)c2cc(C(N)=O)ccc2C[C@H](OC)C1NCC[C@H](CC1CCC(O)CC1)C(=O)O
InChIInChI=1S/C27H42N2O5/c1-4-27(5-2)22-15-19(25(28)31)9-8-18(22)16-23(34-3)24(27)29-13-12-20(26(32)33)14-17-6-10-21(30)11-7-17/h8-9,15,17,20-21,23-24,29-30H,4-7,10-14,16H2,1-3H3,(H2,28,31)(H,32,33)/t17?,20-,21?,23+,24?/m1/s1
InChIKeyGSBZXYSVWLWHBX-ZUDFYAEVSA-N
XLogP3.40
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
(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
2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]-3-methylbutanoic acid
CID 66702044
(6R,7R)-8,8-diethyl-6-methoxy-7-[2-(methylamino)ethylamino]-6,7-dihydro-5H-naphthalene-2-carboxamide
CID 66905616
(6S,7S)-8,8-diethyl-6-methoxy-7-[2-(methylamino)ethylamino]-6,7-dihydro-5H-naphthalene-2-carboxamide
CID 66905611
(2S)-4-[[(2S,3R)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexanecarbonylamino)butanoic acid
CID 66905473
(6S,7S)-7-(3-aminopropylamino)-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide
CID 66905027
ethyl 3-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]propanoate
CID 66674826
(6R,7R)-6-methoxy-8,8-dimethyl-7-[3-(methylamino)propylamino]-6,7-dihydro-5H-naphthalene-2-carboxamide
CID 66905155
7-[[(2R)-2-amino-3-hydroxypropyl]amino]-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide
CID 66905232
cyclohexylmethyl 4-[[(2S,3S)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]butanoate
CID 42633464
(6S,7S)-7-(3-aminopropylamino)-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxylic acid
CID 123567531

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-[(4-hydroxycyclohexyl)methyl]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-[(4-hydroxycyclohexyl)methyl]butanoic acid (CID 86294366) is (2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(4-hydroxycyclohexyl)methyl]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-[(4-hydroxycyclohexyl)methyl]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-[(4-hydroxycyclohexyl)methyl]butanoic acid is CCC1(CC)c2cc(C(N)=O)ccc2C[C@H](OC)C1NCC[C@H](CC1CCC(O)CC1)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-[(4-hydroxycyclohexyl)methyl]butanoic acid?
The InChIKey is GSBZXYSVWLWHBX-ZUDFYAEVSA-N. The full InChI is InChI=1S/C27H42N2O5/c1-4-27(5-2)22-15-19(25(28)31)9-8-18(22)16-23(34-3)24(27)29-13-12-20(26(32)33)14-17-6-10-21(30)11-7-17/h8-9,15,17,20-21,23-24,29-30H,4-7,10-14,16H2,1-3H3,(H2,28,31)(H,32,33)/t17?,20-,21?,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-[(4-hydroxycyclohexyl)methyl]butanoic acid?
(2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(4-hydroxycyclohexyl)methyl]butanoic acid has a molecular weight of 474.64 g/mol, XLogP of 3.40, 11 rotatable bonds, 4 hydrogen bond donors, and 5 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-[(4-hydroxycyclohexyl)methyl]butanoic acid is sourced from PubChem (CID 86294366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).