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

C45H39N5O8S2 — CID 87122745

IUPAC2-[[(3S,8S)-7-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-(4-phenylmethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
SMILESCc1nc(N)sc1S(=O)(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)NC(Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccccc2)cc1)O3
InChIInChI=1S/C45H39N5O8S2/c1-27-44(59-45(47)48-27)60(54,55)50-24-35-22-40-39(57-26-41(58-40)33-15-17-36(18-16-33)56-25-30-5-3-2-4-6-30)21-34(35)20-38(50)42(51)49-37(43(52)53)19-28-7-11-31(12-8-28)32-13-9-29(23-46)10-14-32/h2-18,21-22,37-38,41H,19-20,24-26H2,1H3,(H2,47,48)(H,49,51)(H,52,53)/t37?,38-,41+/m0/s1
InChIKeyJHVBEGBKQNSPAI-TXSBWBSASA-N
MW841.97 g/mol
LogP6.59
Rot. Bonds12

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

2-[[(3S,8S)-7-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-(4-phenylmethoxyphenyl)-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 87122745) has the molecular formula C45H39N5O8S2 and a molecular weight of 841.97 g/mol. Its IUPAC name is 2-[[(3S,8S)-7-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-(4-phenylmethoxyphenyl)-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 Name2-[[(3S,8S)-7-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-(4-phenylmethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
PubChem CID87122745
Molecular FormulaC45H39N5O8S2
Molecular Weight841.97 g/mol
Exact Mass841.22
IUPAC Name2-[[(3S,8S)-7-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-(4-phenylmethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
SMILESCc1nc(N)sc1S(=O)(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)NC(Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccccc2)cc1)O3
InChIInChI=1S/C45H39N5O8S2/c1-27-44(59-45(47)48-27)60(54,55)50-24-35-22-40-39(57-26-41(58-40)33-15-17-36(18-16-33)56-25-30-5-3-2-4-6-30)21-34(35)20-38(50)42(51)49-37(43(52)53)19-28-7-11-31(12-8-28)32-13-9-29(23-46)10-14-32/h2-18,21-22,37-38,41H,19-20,24-26H2,1H3,(H2,47,48)(H,49,51)(H,52,53)/t37?,38-,41+/m0/s1
InChIKeyJHVBEGBKQNSPAI-TXSBWBSASA-N
XLogP6.59
TPSA194.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.97
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[[(3S,8S)-7-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-(4-phenylmethoxyphenyl)-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 2-[[(3S,8S)-7-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-(4-phenylmethoxyphenyl)-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 2-[[(3S,8S)-7-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-(4-phenylmethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (CID 87122745) is 2-[[(3S,8S)-7-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-(4-phenylmethoxyphenyl)-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 2-[[(3S,8S)-7-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-(4-phenylmethoxyphenyl)-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 2-[[(3S,8S)-7-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-(4-phenylmethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is Cc1nc(N)sc1S(=O)(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)NC(Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccccc2)cc1)O3.
What is the InChIKey of 2-[[(3S,8S)-7-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-(4-phenylmethoxyphenyl)-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 JHVBEGBKQNSPAI-TXSBWBSASA-N. The full InChI is InChI=1S/C45H39N5O8S2/c1-27-44(59-45(47)48-27)60(54,55)50-24-35-22-40-39(57-26-41(58-40)33-15-17-36(18-16-33)56-25-30-5-3-2-4-6-30)21-34(35)20-38(50)42(51)49-37(43(52)53)19-28-7-11-31(12-8-28)32-13-9-29(23-46)10-14-32/h2-18,21-22,37-38,41H,19-20,24-26H2,1H3,(H2,47,48)(H,49,51)(H,52,53)/t37?,38-,41+/m0/s1.
What are the key properties of 2-[[(3S,8S)-7-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-(4-phenylmethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
2-[[(3S,8S)-7-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-(4-phenylmethoxyphenyl)-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 841.97 g/mol, XLogP of 6.59, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,8S)-7-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-(4-phenylmethoxyphenyl)-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 87122745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).