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

C25H37N3O5 — CID 66905473

IUPAC(2S)-4-[[(2S,3R)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexanecarbonylamino)butanoic acid
SMILESCO[C@@H]1Cc2ccc(C(N)=O)cc2C(C)(C)[C@@H]1NCC[C@H](NC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C25H37N3O5/c1-25(2)18-13-17(22(26)29)10-9-16(18)14-20(33-3)21(25)27-12-11-19(24(31)32)28-23(30)15-7-5-4-6-8-15/h9-10,13,15,19-21,27H,4-8,11-12,14H2,1-3H3,(H2,26,29)(H,28,30)(H,31,32)/t19-,20+,21+/m0/s1
InChIKeyGYPDCCHTRWWEPS-PWRODBHTSA-N
MW459.59 g/mol
LogP2.13
Rot. Bonds9

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

(2S)-4-[[(2S,3R)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexanecarbonylamino)butanoic acid (PubChem CID 66905473) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2S)-4-[[(2S,3R)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexanecarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(2S,3R)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexanecarbonylamino)butanoic acid
PubChem CID66905473
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Name(2S)-4-[[(2S,3R)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexanecarbonylamino)butanoic acid
SMILESCO[C@@H]1Cc2ccc(C(N)=O)cc2C(C)(C)[C@@H]1NCC[C@H](NC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C25H37N3O5/c1-25(2)18-13-17(22(26)29)10-9-16(18)14-20(33-3)21(25)27-12-11-19(24(31)32)28-23(30)15-7-5-4-6-8-15/h9-10,13,15,19-21,27H,4-8,11-12,14H2,1-3H3,(H2,26,29)(H,28,30)(H,31,32)/t19-,20+,21+/m0/s1
InChIKeyGYPDCCHTRWWEPS-PWRODBHTSA-N
XLogP2.13
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2S,3R)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexanecarbonylamino)butanoic acid?
The IUPAC name of (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) is (2S)-4-[[(2S,3R)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexanecarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[[(2S,3R)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexanecarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-[[(2S,3R)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexanecarbonylamino)butanoic acid is CO[C@@H]1Cc2ccc(C(N)=O)cc2C(C)(C)[C@@H]1NCC[C@H](NC(=O)C1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-4-[[(2S,3R)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexanecarbonylamino)butanoic acid?
The InChIKey is GYPDCCHTRWWEPS-PWRODBHTSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-25(2)18-13-17(22(26)29)10-9-16(18)14-20(33-3)21(25)27-12-11-19(24(31)32)28-23(30)15-7-5-4-6-8-15/h9-10,13,15,19-21,27H,4-8,11-12,14H2,1-3H3,(H2,26,29)(H,28,30)(H,31,32)/t19-,20+,21+/m0/s1.
What are the key properties of (2S)-4-[[(2S,3R)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexanecarbonylamino)butanoic acid?
(2S)-4-[[(2S,3R)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexanecarbonylamino)butanoic acid has a molecular weight of 459.59 g/mol, XLogP of 2.13, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(2S,3R)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexanecarbonylamino)butanoic acid is sourced from PubChem (CID 66905473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).