(2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(3,3-dimethylbutoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

C47H49N3O7 — CID 58327144

IUPAC(2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(3,3-dimethylbutoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
SMILESCc1nccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)c3ccccc3)O[C@@H](c3ccc(OCCC(C)(C)C)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C47H49N3O7/c1-29-30(2)48-21-19-38(29)32-13-11-31(12-14-32)23-39(46(53)54)49-44(51)40-24-35-25-41-42(26-36(35)27-50(40)45(52)34-9-7-6-8-10-34)57-43(28-56-41)33-15-17-37(18-16-33)55-22-20-47(3,4)5/h6-19,21,25-26,39-40,43H,20,22-24,27-28H2,1-5H3,(H,49,51)(H,53,54)/t39-,40-,43+/m0/s1
InChIKeyCTZKSPHCDYFBMK-IWJNXRQDSA-N
MW767.92 g/mol
LogP8.07
Rot. Bonds11

About (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(3,3-dimethylbutoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

(2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(3,3-dimethylbutoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (PubChem CID 58327144) has the molecular formula C47H49N3O7 and a molecular weight of 767.92 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(3,3-dimethylbutoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(3,3-dimethylbutoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
PubChem CID58327144
Molecular FormulaC47H49N3O7
Molecular Weight767.92 g/mol
Exact Mass767.36
IUPAC Name(2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(3,3-dimethylbutoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
SMILESCc1nccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)c3ccccc3)O[C@@H](c3ccc(OCCC(C)(C)C)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C47H49N3O7/c1-29-30(2)48-21-19-38(29)32-13-11-31(12-14-32)23-39(46(53)54)49-44(51)40-24-35-25-41-42(26-36(35)27-50(40)45(52)34-9-7-6-8-10-34)57-43(28-56-41)33-15-17-37(18-16-33)55-22-20-47(3,4)5/h6-19,21,25-26,39-40,43H,20,22-24,27-28H2,1-5H3,(H,49,51)(H,53,54)/t39-,40-,43+/m0/s1
InChIKeyCTZKSPHCDYFBMK-IWJNXRQDSA-N
XLogP8.07
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.92
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(3,3-dimethylbutoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(3,3-dimethylbutoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(3,3-dimethylbutoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (CID 58327144) is (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(3,3-dimethylbutoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(3,3-dimethylbutoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(3,3-dimethylbutoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is Cc1nccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)c3ccccc3)O[C@@H](c3ccc(OCCC(C)(C)C)cc3)CO5)C(=O)O)cc2)c1C.
What is the InChIKey of (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(3,3-dimethylbutoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?
The InChIKey is CTZKSPHCDYFBMK-IWJNXRQDSA-N. The full InChI is InChI=1S/C47H49N3O7/c1-29-30(2)48-21-19-38(29)32-13-11-31(12-14-32)23-39(46(53)54)49-44(51)40-24-35-25-41-42(26-36(35)27-50(40)45(52)34-9-7-6-8-10-34)57-43(28-56-41)33-15-17-37(18-16-33)55-22-20-47(3,4)5/h6-19,21,25-26,39-40,43H,20,22-24,27-28H2,1-5H3,(H,49,51)(H,53,54)/t39-,40-,43+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(3,3-dimethylbutoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?
(2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(3,3-dimethylbutoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid has a molecular weight of 767.92 g/mol, XLogP of 8.07, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(3,3-dimethylbutoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 58327144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).