(2S)-2-[[(3S,8S)-7-(2-acetamido-3-methylbut-2-enoyl)-3-[3-(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

C47H52N4O8 — CID 118357600

IUPAC(2S)-2-[[(3S,8S)-7-(2-acetamido-3-methylbut-2-enoyl)-3-[3-(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
SMILESCC(=O)NC(C(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnc(C)c2C)cc1)C(=O)O)OC[C@H](c1cccc(OCC2CCCC2)c1)O3)=C(C)C
InChIInChI=1S/C47H52N4O8/c1-27(2)44(49-30(5)52)46(54)51-24-36-23-42-41(58-26-43(59-42)34-11-8-12-37(20-34)57-25-32-9-6-7-10-32)22-35(36)21-40(51)45(53)50-39(47(55)56)19-31-13-15-33(16-14-31)38-17-18-48-29(4)28(38)3/h8,11-18,20,22-23,32,39-40,43H,6-7,9-10,19,21,24-26H2,1-5H3,(H,49,52)(H,50,53)(H,55,56)/t39-,40-,43+/m0/s1
InChIKeyWJFPVKROKLWIGA-IWJNXRQDSA-N
MW800.95 g/mol
LogP6.94
Rot. Bonds12

About (2S)-2-[[(3S,8S)-7-(2-acetamido-3-methylbut-2-enoyl)-3-[3-(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-(2-acetamido-3-methylbut-2-enoyl)-3-[3-(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 118357600) has the molecular formula C47H52N4O8 and a molecular weight of 800.95 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-7-(2-acetamido-3-methylbut-2-enoyl)-3-[3-(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-(2-acetamido-3-methylbut-2-enoyl)-3-[3-(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 CID118357600
Molecular FormulaC47H52N4O8
Molecular Weight800.95 g/mol
Exact Mass800.38
IUPAC Name(2S)-2-[[(3S,8S)-7-(2-acetamido-3-methylbut-2-enoyl)-3-[3-(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
SMILESCC(=O)NC(C(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnc(C)c2C)cc1)C(=O)O)OC[C@H](c1cccc(OCC2CCCC2)c1)O3)=C(C)C
InChIInChI=1S/C47H52N4O8/c1-27(2)44(49-30(5)52)46(54)51-24-36-23-42-41(58-26-43(59-42)34-11-8-12-37(20-34)57-25-32-9-6-7-10-32)22-35(36)21-40(51)45(53)50-39(47(55)56)19-31-13-15-33(16-14-31)38-17-18-48-29(4)28(38)3/h8,11-18,20,22-23,32,39-40,43H,6-7,9-10,19,21,24-26H2,1-5H3,(H,49,52)(H,50,53)(H,55,56)/t39-,40-,43+/m0/s1
InChIKeyWJFPVKROKLWIGA-IWJNXRQDSA-N
XLogP6.94
TPSA156.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.95
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(3S,8S)-7-(2-acetamido-3-methylbut-2-enoyl)-3-[3-(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-(2-acetamido-3-methylbut-2-enoyl)-3-[3-(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-(2-acetamido-3-methylbut-2-enoyl)-3-[3-(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 118357600) is (2S)-2-[[(3S,8S)-7-(2-acetamido-3-methylbut-2-enoyl)-3-[3-(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-(2-acetamido-3-methylbut-2-enoyl)-3-[3-(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-(2-acetamido-3-methylbut-2-enoyl)-3-[3-(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 CC(=O)NC(C(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnc(C)c2C)cc1)C(=O)O)OC[C@H](c1cccc(OCC2CCCC2)c1)O3)=C(C)C.
What is the InChIKey of (2S)-2-[[(3S,8S)-7-(2-acetamido-3-methylbut-2-enoyl)-3-[3-(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 WJFPVKROKLWIGA-IWJNXRQDSA-N. The full InChI is InChI=1S/C47H52N4O8/c1-27(2)44(49-30(5)52)46(54)51-24-36-23-42-41(58-26-43(59-42)34-11-8-12-37(20-34)57-25-32-9-6-7-10-32)22-35(36)21-40(51)45(53)50-39(47(55)56)19-31-13-15-33(16-14-31)38-17-18-48-29(4)28(38)3/h8,11-18,20,22-23,32,39-40,43H,6-7,9-10,19,21,24-26H2,1-5H3,(H,49,52)(H,50,53)(H,55,56)/t39-,40-,43+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8S)-7-(2-acetamido-3-methylbut-2-enoyl)-3-[3-(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-(2-acetamido-3-methylbut-2-enoyl)-3-[3-(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 800.95 g/mol, XLogP of 6.94, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,8S)-7-(2-acetamido-3-methylbut-2-enoyl)-3-[3-(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 118357600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).