(2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclopentylmethoxy)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

C47H47N3O7 — CID 58327506

IUPAC(2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclopentylmethoxy)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(OCC4CCCC4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C47H47N3O7/c1-29-30(2)48-21-20-39(29)33-14-12-31(13-15-33)22-40(47(53)54)49-45(51)41-23-36-24-42-43(25-37(36)26-50(41)46(52)35-10-4-3-5-11-35)57-44(28-56-42)34-16-18-38(19-17-34)55-27-32-8-6-7-9-32/h3-5,10-21,24-25,32,40-41,44H,6-9,22-23,26-28H2,1-2H3,(H,49,51)(H,53,54)/t40-,41-,44+/m0/s1
InChIKeyPTOGBDYVYPEILF-WRUZSIFFSA-N
MW765.91 g/mol
LogP7.83
Rot. Bonds11

About (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclopentylmethoxy)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-(cyclopentylmethoxy)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 58327506) has the molecular formula C47H47N3O7 and a molecular weight of 765.91 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclopentylmethoxy)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-(cyclopentylmethoxy)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 CID58327506
Molecular FormulaC47H47N3O7
Molecular Weight765.91 g/mol
Exact Mass765.34
IUPAC Name(2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclopentylmethoxy)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(OCC4CCCC4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C47H47N3O7/c1-29-30(2)48-21-20-39(29)33-14-12-31(13-15-33)22-40(47(53)54)49-45(51)41-23-36-24-42-43(25-37(36)26-50(41)46(52)35-10-4-3-5-11-35)57-44(28-56-42)34-16-18-38(19-17-34)55-27-32-8-6-7-9-32/h3-5,10-21,24-25,32,40-41,44H,6-9,22-23,26-28H2,1-2H3,(H,49,51)(H,53,54)/t40-,41-,44+/m0/s1
InChIKeyPTOGBDYVYPEILF-WRUZSIFFSA-N
XLogP7.83
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.91
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclopentylmethoxy)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-(cyclopentylmethoxy)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-(cyclopentylmethoxy)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 58327506) is (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclopentylmethoxy)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-(cyclopentylmethoxy)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-(cyclopentylmethoxy)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(OCC4CCCC4)cc3)CO5)C(=O)O)cc2)c1C.
What is the InChIKey of (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclopentylmethoxy)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 PTOGBDYVYPEILF-WRUZSIFFSA-N. The full InChI is InChI=1S/C47H47N3O7/c1-29-30(2)48-21-20-39(29)33-14-12-31(13-15-33)22-40(47(53)54)49-45(51)41-23-36-24-42-43(25-37(36)26-50(41)46(52)35-10-4-3-5-11-35)57-44(28-56-42)34-16-18-38(19-17-34)55-27-32-8-6-7-9-32/h3-5,10-21,24-25,32,40-41,44H,6-9,22-23,26-28H2,1-2H3,(H,49,51)(H,53,54)/t40-,41-,44+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclopentylmethoxy)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-(cyclopentylmethoxy)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 765.91 g/mol, XLogP of 7.83, 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-(cyclopentylmethoxy)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 58327506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).