(2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)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

C50H54N4O7 — CID 58327192

IUPAC(2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)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(OCC4CCCCC4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C50H54N4O7/c1-31-32(2)51-23-22-42(31)37-16-14-34(15-17-37)24-43(49(56)57)53-48(55)44-25-39-26-45-46(27-40(39)28-54(44)50(58)52-33(3)36-12-8-5-9-13-36)61-47(30-60-45)38-18-20-41(21-19-38)59-29-35-10-6-4-7-11-35/h5,8-9,12-23,26-27,33,35,43-44,47H,4,6-7,10-11,24-25,28-30H2,1-3H3,(H,52,58)(H,53,55)(H,56,57)/t33-,43+,44+,47-/m1/s1
InChIKeyLGHKZBHSYSYNHV-KHCGWPIOSA-N
MW823.00 g/mol
LogP8.85
Rot. Bonds12

About (2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)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-(cyclohexylmethoxy)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 58327192) has the molecular formula C50H54N4O7 and a molecular weight of 823.00 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)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-(cyclohexylmethoxy)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 CID58327192
Molecular FormulaC50H54N4O7
Molecular Weight823.00 g/mol
Exact Mass822.40
IUPAC Name(2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)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(OCC4CCCCC4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C50H54N4O7/c1-31-32(2)51-23-22-42(31)37-16-14-34(15-17-37)24-43(49(56)57)53-48(55)44-25-39-26-45-46(27-40(39)28-54(44)50(58)52-33(3)36-12-8-5-9-13-36)61-47(30-60-45)38-18-20-41(21-19-38)59-29-35-10-6-4-7-11-35/h5,8-9,12-23,26-27,33,35,43-44,47H,4,6-7,10-11,24-25,28-30H2,1-3H3,(H,52,58)(H,53,55)(H,56,57)/t33-,43+,44+,47-/m1/s1
InChIKeyLGHKZBHSYSYNHV-KHCGWPIOSA-N
XLogP8.85
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.00
LogP ≤ 58.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)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-(cyclohexylmethoxy)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-(cyclohexylmethoxy)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 58327192) is (2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)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-(cyclohexylmethoxy)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-(cyclohexylmethoxy)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(OCC4CCCCC4)cc3)CO5)C(=O)O)cc2)c1C.
What is the InChIKey of (2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)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 LGHKZBHSYSYNHV-KHCGWPIOSA-N. The full InChI is InChI=1S/C50H54N4O7/c1-31-32(2)51-23-22-42(31)37-16-14-34(15-17-37)24-43(49(56)57)53-48(55)44-25-39-26-45-46(27-40(39)28-54(44)50(58)52-33(3)36-12-8-5-9-13-36)61-47(30-60-45)38-18-20-41(21-19-38)59-29-35-10-6-4-7-11-35/h5,8-9,12-23,26-27,33,35,43-44,47H,4,6-7,10-11,24-25,28-30H2,1-3H3,(H,52,58)(H,53,55)(H,56,57)/t33-,43+,44+,47-/m1/s1.
What are the key properties of (2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)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-(cyclohexylmethoxy)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 823.00 g/mol, XLogP of 8.85, 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-(cyclohexylmethoxy)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 58327192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).