(2S)-2-[[(3S,8S)-3-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-7-[(1S)-1-phenylpropyl]-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

C50H53N3O6 — CID 58327270

About (2S)-2-[[(3S,8S)-3-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-7-[(1S)-1-phenylpropyl]-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-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-7-[(1S)-1-phenylpropyl]-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 58327270) has the molecular formula C50H53N3O6 and a molecular weight of 791.99 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-7-[(1S)-1-phenylpropyl]-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-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-7-[(1S)-1-phenylpropyl]-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: 58327270
• Molecular Formula: C50H53N3O6
• Molecular Weight: 791.99 g/mol
• Exact Mass: 791.39
• IUPAC Name: (2S)-2-[[(3S,8S)-3-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-7-[(1S)-1-phenylpropyl]-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
• SMILES: CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnc(C)c2C)cc1)C(=O)O)OC[C@H](c1ccc(OC2CC4CCC2C4)cc1)O3
• InChI: InChI=1S/C50H53N3O6/c1-4-43(35-8-6-5-7-9-35)53-28-39-27-47-46(57-29-48(59-47)36-16-18-40(19-17-36)58-45-24-33-12-15-37(45)22-33)26-38(39)25-44(53)49(54)52-42(50(55)56)23-32-10-13-34(14-11-32)41-20-21-51-31(3)30(41)2/h5-11,13-14,16-21,26-27,33,37,42-45,48H,4,12,15,22-25,28-29H2,1-3H3,(H,52,54)(H,55,56)/t33?,37?,42-,43-,44-,45?,48+/m0/s1
• InChIKey: VWWOMQHYHRRNHF-ZWZRPTQSSA-N
• XLogP: 9.14
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.99
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,8S)-3-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-7-[(1S)-1-phenylpropyl]-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-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-7-[(1S)-1-phenylpropyl]-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 58327270) is (2S)-2-[[(3S,8S)-3-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-7-[(1S)-1-phenylpropyl]-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-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-7-[(1S)-1-phenylpropyl]-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-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-7-[(1S)-1-phenylpropyl]-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[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnc(C)c2C)cc1)C(=O)O)OC[C@H](c1ccc(OC2CC4CCC2C4)cc1)O3.

What is the InChIKey of (2S)-2-[[(3S,8S)-3-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-7-[(1S)-1-phenylpropyl]-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 VWWOMQHYHRRNHF-ZWZRPTQSSA-N. The full InChI is InChI=1S/C50H53N3O6/c1-4-43(35-8-6-5-7-9-35)53-28-39-27-47-46(57-29-48(59-47)36-16-18-40(19-17-36)58-45-24-33-12-15-37(45)22-33)26-38(39)25-44(53)49(54)52-42(50(55)56)23-32-10-13-34(14-11-32)41-20-21-51-31(3)30(41)2/h5-11,13-14,16-21,26-27,33,37,42-45,48H,4,12,15,22-25,28-29H2,1-3H3,(H,52,54)(H,55,56)/t33?,37?,42-,43-,44-,45?,48+/m0/s1.

What are the key properties of (2S)-2-[[(3S,8S)-3-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-7-[(1S)-1-phenylpropyl]-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-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-7-[(1S)-1-phenylpropyl]-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 791.99 g/mol, XLogP of 9.14, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S,8S)-3-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]-7-[(1S)-1-phenylpropyl]-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 58327270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).