(2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-7-(3-methylbenzoyl)-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

C49H51N3O7 — CID 58327433

IUPAC(2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-7-(3-methylbenzoyl)-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
SMILESCc1cccc(C(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)OC[C@H](c2ccc(OCC3CCCCC3)cc2)O4)c1
InChIInChI=1S/C49H51N3O7/c1-30-8-7-11-37(22-30)48(54)52-27-39-26-45-44(58-29-46(59-45)36-16-18-40(19-17-36)57-28-34-9-5-4-6-10-34)25-38(39)24-43(52)47(53)51-42(49(55)56)23-33-12-14-35(15-13-33)41-20-21-50-32(3)31(41)2/h7-8,11-22,25-26,34,42-43,46H,4-6,9-10,23-24,27-29H2,1-3H3,(H,51,53)(H,55,56)/t42-,43-,46+/m0/s1
InChIKeyQEKLHKKJQBZXIG-UWFQYGBDSA-N
MW793.96 g/mol
LogP8.52
Rot. Bonds11

About (2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-7-(3-methylbenzoyl)-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-(3-methylbenzoyl)-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 58327433) has the molecular formula C49H51N3O7 and a molecular weight of 793.96 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-7-(3-methylbenzoyl)-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-(3-methylbenzoyl)-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 CID58327433
Molecular FormulaC49H51N3O7
Molecular Weight793.96 g/mol
Exact Mass793.37
IUPAC Name(2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-7-(3-methylbenzoyl)-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
SMILESCc1cccc(C(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)OC[C@H](c2ccc(OCC3CCCCC3)cc2)O4)c1
InChIInChI=1S/C49H51N3O7/c1-30-8-7-11-37(22-30)48(54)52-27-39-26-45-44(58-29-46(59-45)36-16-18-40(19-17-36)57-28-34-9-5-4-6-10-34)25-38(39)24-43(52)47(53)51-42(49(55)56)23-33-12-14-35(15-13-33)41-20-21-50-32(3)31(41)2/h7-8,11-22,25-26,34,42-43,46H,4-6,9-10,23-24,27-29H2,1-3H3,(H,51,53)(H,55,56)/t42-,43-,46+/m0/s1
InChIKeyQEKLHKKJQBZXIG-UWFQYGBDSA-N
XLogP8.52
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.96
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-7-(3-methylbenzoyl)-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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Related Compounds

CID 58327143
CID 58327143
CID 46913815
CID 46913815
CID 49805872
CID 49805872
CID 58327552
CID 58327552
CID 117739160
CID 117739160
CID 3213541
CID 3213541
CID 3213542
CID 3213542
CID 44352316
CID 44352316
CID 45488408
CID 45488408
CID 73292715
CID 73292715
CID 164627053
CID 164627053
CID 49800691
CID 49800691

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-7-(3-methylbenzoyl)-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-(3-methylbenzoyl)-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 58327433) is (2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-7-(3-methylbenzoyl)-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-(3-methylbenzoyl)-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-(3-methylbenzoyl)-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 Cc1cccc(C(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)OC[C@H](c2ccc(OCC3CCCCC3)cc2)O4)c1.
What is the InChIKey of (2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-7-(3-methylbenzoyl)-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 QEKLHKKJQBZXIG-UWFQYGBDSA-N. The full InChI is InChI=1S/C49H51N3O7/c1-30-8-7-11-37(22-30)48(54)52-27-39-26-45-44(58-29-46(59-45)36-16-18-40(19-17-36)57-28-34-9-5-4-6-10-34)25-38(39)24-43(52)47(53)51-42(49(55)56)23-33-12-14-35(15-13-33)41-20-21-50-32(3)31(41)2/h7-8,11-22,25-26,34,42-43,46H,4-6,9-10,23-24,27-29H2,1-3H3,(H,51,53)(H,55,56)/t42-,43-,46+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-7-(3-methylbenzoyl)-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-(3-methylbenzoyl)-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 793.96 g/mol, XLogP of 8.52, 11 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-(cyclohexylmethoxy)phenyl]-7-(3-methylbenzoyl)-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 58327433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).