(2S)-4-[[(2S,3S)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(3,5-difluorobenzoyl)amino]butanoic acid

C25H29F2N3O5 — CID 66905690

IUPAC(2S)-4-[[(2S,3S)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(3,5-difluorobenzoyl)amino]butanoic acid
SMILESCO[C@H]1Cc2ccc(C(N)=O)cc2C(C)(C)[C@@H]1NCC[C@H](NC(=O)c1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C25H29F2N3O5/c1-25(2)18-10-14(22(28)31)5-4-13(18)11-20(35-3)21(25)29-7-6-19(24(33)34)30-23(32)15-8-16(26)12-17(27)9-15/h4-5,8-10,12,19-21,29H,6-7,11H2,1-3H3,(H2,28,31)(H,30,32)(H,33,34)/t19-,20-,21+/m0/s1
InChIKeyWVXVNVZZNHQNJH-PCCBWWKXSA-N
MW489.52 g/mol
LogP2.14
Rot. Bonds9

About (2S)-4-[[(2S,3S)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(3,5-difluorobenzoyl)amino]butanoic acid

(2S)-4-[[(2S,3S)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(3,5-difluorobenzoyl)amino]butanoic acid (PubChem CID 66905690) has the molecular formula C25H29F2N3O5 and a molecular weight of 489.52 g/mol. Its IUPAC name is (2S)-4-[[(2S,3S)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(3,5-difluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(2S,3S)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(3,5-difluorobenzoyl)amino]butanoic acid
PubChem CID66905690
Molecular FormulaC25H29F2N3O5
Molecular Weight489.52 g/mol
Exact Mass489.21
IUPAC Name(2S)-4-[[(2S,3S)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(3,5-difluorobenzoyl)amino]butanoic acid
SMILESCO[C@H]1Cc2ccc(C(N)=O)cc2C(C)(C)[C@@H]1NCC[C@H](NC(=O)c1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C25H29F2N3O5/c1-25(2)18-10-14(22(28)31)5-4-13(18)11-20(35-3)21(25)29-7-6-19(24(33)34)30-23(32)15-8-16(26)12-17(27)9-15/h4-5,8-10,12,19-21,29H,6-7,11H2,1-3H3,(H2,28,31)(H,30,32)(H,33,34)/t19-,20-,21+/m0/s1
InChIKeyWVXVNVZZNHQNJH-PCCBWWKXSA-N
XLogP2.14
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[[(2S,3S)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(3,5-difluorobenzoyl)amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2S,3S)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(3,5-difluorobenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-4-[[(2S,3S)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(3,5-difluorobenzoyl)amino]butanoic acid (CID 66905690) is (2S)-4-[[(2S,3S)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(3,5-difluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-[[(2S,3S)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(3,5-difluorobenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-[[(2S,3S)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(3,5-difluorobenzoyl)amino]butanoic acid is CO[C@H]1Cc2ccc(C(N)=O)cc2C(C)(C)[C@@H]1NCC[C@H](NC(=O)c1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of (2S)-4-[[(2S,3S)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(3,5-difluorobenzoyl)amino]butanoic acid?
The InChIKey is WVXVNVZZNHQNJH-PCCBWWKXSA-N. The full InChI is InChI=1S/C25H29F2N3O5/c1-25(2)18-10-14(22(28)31)5-4-13(18)11-20(35-3)21(25)29-7-6-19(24(33)34)30-23(32)15-8-16(26)12-17(27)9-15/h4-5,8-10,12,19-21,29H,6-7,11H2,1-3H3,(H2,28,31)(H,30,32)(H,33,34)/t19-,20-,21+/m0/s1.
What are the key properties of (2S)-4-[[(2S,3S)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(3,5-difluorobenzoyl)amino]butanoic acid?
(2S)-4-[[(2S,3S)-7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(3,5-difluorobenzoyl)amino]butanoic acid has a molecular weight of 489.52 g/mol, XLogP of 2.14, 9 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-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(3,5-difluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 66905690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).