(2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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

C50H46F2N4O7 — CID 58327283

IUPAC(2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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)N[C@H](C)c3ccccc3)O[C@@H](c3ccc(OCc4cc(F)cc(F)c4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C50H46F2N4O7/c1-29-30(2)53-18-17-42(29)35-11-9-32(10-12-35)21-43(49(58)59)55-48(57)44-22-37-23-45-46(24-38(37)26-56(44)50(60)54-31(3)34-7-5-4-6-8-34)63-47(28-62-45)36-13-15-41(16-14-36)61-27-33-19-39(51)25-40(52)20-33/h4-20,23-25,31,43-44,47H,21-22,26-28H2,1-3H3,(H,54,60)(H,55,57)(H,58,59)/t31-,43+,44+,47-/m1/s1
InChIKeyVRPONWTUXVQEET-HDKDHRJNSA-N
MW852.94 g/mol
LogP8.74
Rot. Bonds12

About (2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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 58327283) has the molecular formula C50H46F2N4O7 and a molecular weight of 852.94 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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 CID58327283
Molecular FormulaC50H46F2N4O7
Molecular Weight852.94 g/mol
Exact Mass852.33
IUPAC Name(2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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)N[C@H](C)c3ccccc3)O[C@@H](c3ccc(OCc4cc(F)cc(F)c4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C50H46F2N4O7/c1-29-30(2)53-18-17-42(29)35-11-9-32(10-12-35)21-43(49(58)59)55-48(57)44-22-37-23-45-46(24-38(37)26-56(44)50(60)54-31(3)34-7-5-4-6-8-34)63-47(28-62-45)36-13-15-41(16-14-36)61-27-33-19-39(51)25-40(52)20-33/h4-20,23-25,31,43-44,47H,21-22,26-28H2,1-3H3,(H,54,60)(H,55,57)(H,58,59)/t31-,43+,44+,47-/m1/s1
InChIKeyVRPONWTUXVQEET-HDKDHRJNSA-N
XLogP8.74
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.94
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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 58327283) is (2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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)N[C@H](C)c3ccccc3)O[C@@H](c3ccc(OCc4cc(F)cc(F)c4)cc3)CO5)C(=O)O)cc2)c1C.
What is the InChIKey of (2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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 VRPONWTUXVQEET-HDKDHRJNSA-N. The full InChI is InChI=1S/C50H46F2N4O7/c1-29-30(2)53-18-17-42(29)35-11-9-32(10-12-35)21-43(49(58)59)55-48(57)44-22-37-23-45-46(24-38(37)26-56(44)50(60)54-31(3)34-7-5-4-6-8-34)63-47(28-62-45)36-13-15-41(16-14-36)61-27-33-19-39(51)25-40(52)20-33/h4-20,23-25,31,43-44,47H,21-22,26-28H2,1-3H3,(H,54,60)(H,55,57)(H,58,59)/t31-,43+,44+,47-/m1/s1.
What are the key properties of (2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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 852.94 g/mol, XLogP of 8.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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 58327283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).