(2S)-2-[[(8S)-7-[[2-(butylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid

C49H45Cl2N5O8S2 — CID 58327085

IUPAC(2S)-2-[[(8S)-7-[[2-(butylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
SMILESCCCCNc1nc(C)c(S(=O)(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)O)OCC(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)s1
InChIInChI=1S/C49H45Cl2N5O8S2/c1-3-4-19-53-49-54-29(2)48(65-49)66(60,61)56-26-37-24-44-43(63-28-45(64-44)35-14-16-38(17-15-35)62-27-32-9-18-39(50)40(51)20-32)23-36(37)22-42(56)46(57)55-41(47(58)59)21-30-5-10-33(11-6-30)34-12-7-31(25-52)8-13-34/h5-18,20,23-24,41-42,45H,3-4,19,21-22,26-28H2,1-2H3,(H,53,54)(H,55,57)(H,58,59)/t41-,42-,45?/m0/s1
InChIKeyIPLRBXLFOUDWNC-HNGVJOSZSA-N
MW966.97 g/mol
LogP9.53
Rot. Bonds16

About (2S)-2-[[(8S)-7-[[2-(butylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid

(2S)-2-[[(8S)-7-[[2-(butylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (PubChem CID 58327085) has the molecular formula C49H45Cl2N5O8S2 and a molecular weight of 966.97 g/mol. Its IUPAC name is (2S)-2-[[(8S)-7-[[2-(butylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(8S)-7-[[2-(butylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
PubChem CID58327085
Molecular FormulaC49H45Cl2N5O8S2
Molecular Weight966.97 g/mol
Exact Mass965.21
IUPAC Name(2S)-2-[[(8S)-7-[[2-(butylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
SMILESCCCCNc1nc(C)c(S(=O)(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)O)OCC(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)s1
InChIInChI=1S/C49H45Cl2N5O8S2/c1-3-4-19-53-49-54-29(2)48(65-49)66(60,61)56-26-37-24-44-43(63-28-45(64-44)35-14-16-38(17-15-35)62-27-32-9-18-39(50)40(51)20-32)23-36(37)22-42(56)46(57)55-41(47(58)59)21-30-5-10-33(11-6-30)34-12-7-31(25-52)8-13-34/h5-18,20,23-24,41-42,45H,3-4,19,21-22,26-28H2,1-2H3,(H,53,54)(H,55,57)(H,58,59)/t41-,42-,45?/m0/s1
InChIKeyIPLRBXLFOUDWNC-HNGVJOSZSA-N
XLogP9.53
TPSA180.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.97
LogP ≤ 59.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(8S)-7-[[2-(butylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(8S)-7-[[2-(butylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(8S)-7-[[2-(butylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (CID 58327085) is (2S)-2-[[(8S)-7-[[2-(butylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(8S)-7-[[2-(butylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(8S)-7-[[2-(butylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is CCCCNc1nc(C)c(S(=O)(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)O)OCC(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)s1.
What is the InChIKey of (2S)-2-[[(8S)-7-[[2-(butylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The InChIKey is IPLRBXLFOUDWNC-HNGVJOSZSA-N. The full InChI is InChI=1S/C49H45Cl2N5O8S2/c1-3-4-19-53-49-54-29(2)48(65-49)66(60,61)56-26-37-24-44-43(63-28-45(64-44)35-14-16-38(17-15-35)62-27-32-9-18-39(50)40(51)20-32)23-36(37)22-42(56)46(57)55-41(47(58)59)21-30-5-10-33(11-6-30)34-12-7-31(25-52)8-13-34/h5-18,20,23-24,41-42,45H,3-4,19,21-22,26-28H2,1-2H3,(H,53,54)(H,55,57)(H,58,59)/t41-,42-,45?/m0/s1.
What are the key properties of (2S)-2-[[(8S)-7-[[2-(butylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
(2S)-2-[[(8S)-7-[[2-(butylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid has a molecular weight of 966.97 g/mol, XLogP of 9.53, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(8S)-7-[[2-(butylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is sourced from PubChem (CID 58327085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).