(2S)-2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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

C53H60N4O7 — CID 58327117

IUPAC(2S)-2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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(OC4CCC(C(C)(C)C)CC4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C53H60N4O7/c1-32-33(2)54-25-24-44(32)37-14-12-35(13-15-37)26-45(51(59)60)56-50(58)46-27-39-28-47-48(29-40(39)30-57(46)52(61)55-34(3)36-10-8-7-9-11-36)64-49(31-62-47)38-16-20-42(21-17-38)63-43-22-18-41(19-23-43)53(4,5)6/h7-17,20-21,24-25,28-29,34,41,43,45-46,49H,18-19,22-23,26-27,30-31H2,1-6H3,(H,55,61)(H,56,58)(H,59,60)/t34-,41?,43?,45+,46+,49-/m1/s1
InChIKeyOCLBYHSUCOACJF-NCVPUGFQSA-N
MW865.08 g/mol
LogP9.87
Rot. Bonds11

About (2S)-2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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-(4-tert-butylcyclohexyl)oxyphenyl]-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 58327117) has the molecular formula C53H60N4O7 and a molecular weight of 865.08 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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-(4-tert-butylcyclohexyl)oxyphenyl]-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 CID58327117
Molecular FormulaC53H60N4O7
Molecular Weight865.08 g/mol
Exact Mass864.45
IUPAC Name(2S)-2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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(OC4CCC(C(C)(C)C)CC4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C53H60N4O7/c1-32-33(2)54-25-24-44(32)37-14-12-35(13-15-37)26-45(51(59)60)56-50(58)46-27-39-28-47-48(29-40(39)30-57(46)52(61)55-34(3)36-10-8-7-9-11-36)64-49(31-62-47)38-16-20-42(21-17-38)63-43-22-18-41(19-23-43)53(4,5)6/h7-17,20-21,24-25,28-29,34,41,43,45-46,49H,18-19,22-23,26-27,30-31H2,1-6H3,(H,55,61)(H,56,58)(H,59,60)/t34-,41?,43?,45+,46+,49-/m1/s1
InChIKeyOCLBYHSUCOACJF-NCVPUGFQSA-N
XLogP9.87
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.08
LogP ≤ 59.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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-(4-tert-butylcyclohexyl)oxyphenyl]-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-(4-tert-butylcyclohexyl)oxyphenyl]-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 58327117) is (2S)-2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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-(4-tert-butylcyclohexyl)oxyphenyl]-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-(4-tert-butylcyclohexyl)oxyphenyl]-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(OC4CCC(C(C)(C)C)CC4)cc3)CO5)C(=O)O)cc2)c1C.
What is the InChIKey of (2S)-2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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 OCLBYHSUCOACJF-NCVPUGFQSA-N. The full InChI is InChI=1S/C53H60N4O7/c1-32-33(2)54-25-24-44(32)37-14-12-35(13-15-37)26-45(51(59)60)56-50(58)46-27-39-28-47-48(29-40(39)30-57(46)52(61)55-34(3)36-10-8-7-9-11-36)64-49(31-62-47)38-16-20-42(21-17-38)63-43-22-18-41(19-23-43)53(4,5)6/h7-17,20-21,24-25,28-29,34,41,43,45-46,49H,18-19,22-23,26-27,30-31H2,1-6H3,(H,55,61)(H,56,58)(H,59,60)/t34-,41?,43?,45+,46+,49-/m1/s1.
What are the key properties of (2S)-2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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-(4-tert-butylcyclohexyl)oxyphenyl]-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 865.08 g/mol, XLogP of 9.87, 11 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-(4-tert-butylcyclohexyl)oxyphenyl]-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 58327117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).