2-[(4-chlorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;(4-methoxyphenyl) N-ethyl-N-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]carbamate

C117H116ClN9O22S3 — CID 161413575

IUPAC2-[(4-chlorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;(4-methoxyphenyl) N-ethyl-N-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]carbamate
SMILESCCN(Cc1ccc(OCCc2nc(-c3ccncc3)sc2C)cc1)C(=O)Oc1ccc(OC)cc1.COc1ccc(OC(=O)N(CC(=O)O)[C@@H](C)c2ccc(OCCc3nc(-c4ccccc4)sc3C)cc2)cc1.COc1ccc(OC(=O)N(CC(=O)O)[C@H](C)c2ccc(OCCc3nc(-c4ccccc4)sc3C)cc2)cc1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)C(=O)OCc2ccc(Cl)cc2)c1
InChIInChI=1S/2C30H30N2O6S.C29H27ClN2O6.C28H29N3O4S/c2*1-20(32(19-28(33)34)30(35)38-26-15-13-24(36-3)14-16-26)22-9-11-25(12-10-22)37-18-17-27-21(2)39-29(31-27)23-7-5-4-6-8-23;1-20-26(31-28(38-20)23-7-3-2-4-8-23)14-15-36-25-9-5-6-22(16-25)17-32(18-27(33)34)29(35)37-19-21-10-12-24(30)13-11-21;1-4-31(28(32)35-25-11-9-23(33-3)10-12-25)19-21-5-7-24(8-6-21)34-18-15-26-20(2)36-27(30-26)22-13-16-29-17-14-22/h2*4-16,20H,17-19H2,1-3H3,(H,33,34);2-13,16H,14-15,17-19H2,1H3,(H,33,34);5-14,16-17H,4,15,18-19H2,1-3H3/t2*20-;;/m10../s1
InChIKeyVVUDAQTYGCLDCZ-FCXQHQNUSA-N
MW2131.91 g/mol
LogP25.10
Rot. Bonds43

About 2-[(4-chlorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;(4-methoxyphenyl) N-ethyl-N-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]carbamate

2-[(4-chlorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;(4-methoxyphenyl) N-ethyl-N-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]carbamate (PubChem CID 161413575) has the molecular formula C117H116ClN9O22S3 and a molecular weight of 2131.91 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;(4-methoxyphenyl) N-ethyl-N-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;(4-methoxyphenyl) N-ethyl-N-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]carbamate
PubChem CID161413575
Molecular FormulaC117H116ClN9O22S3
Molecular Weight2131.91 g/mol
Exact Mass2129.71
IUPAC Name2-[(4-chlorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;(4-methoxyphenyl) N-ethyl-N-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]carbamate
SMILESCCN(Cc1ccc(OCCc2nc(-c3ccncc3)sc2C)cc1)C(=O)Oc1ccc(OC)cc1.COc1ccc(OC(=O)N(CC(=O)O)[C@@H](C)c2ccc(OCCc3nc(-c4ccccc4)sc3C)cc2)cc1.COc1ccc(OC(=O)N(CC(=O)O)[C@H](C)c2ccc(OCCc3nc(-c4ccccc4)sc3C)cc2)cc1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)C(=O)OCc2ccc(Cl)cc2)c1
InChIInChI=1S/2C30H30N2O6S.C29H27ClN2O6.C28H29N3O4S/c2*1-20(32(19-28(33)34)30(35)38-26-15-13-24(36-3)14-16-26)22-9-11-25(12-10-22)37-18-17-27-21(2)39-29(31-27)23-7-5-4-6-8-23;1-20-26(31-28(38-20)23-7-3-2-4-8-23)14-15-36-25-9-5-6-22(16-25)17-32(18-27(33)34)29(35)37-19-21-10-12-24(30)13-11-21;1-4-31(28(32)35-25-11-9-23(33-3)10-12-25)19-21-5-7-24(8-6-21)34-18-15-26-20(2)36-27(30-26)22-13-16-29-17-14-22/h2*4-16,20H,17-19H2,1-3H3,(H,33,34);2-13,16H,14-15,17-19H2,1H3,(H,33,34);5-14,16-17H,4,15,18-19H2,1-3H3/t2*20-;;/m10../s1
InChIKeyVVUDAQTYGCLDCZ-FCXQHQNUSA-N
XLogP25.10
TPSA372.26 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds43
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002131.91
LogP ≤ 525.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Analyze 2-[(4-chlorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;(4-methoxyphenyl) N-ethyl-N-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;(4-methoxyphenyl) N-ethyl-N-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]carbamate?
The IUPAC name of 2-[(4-chlorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;(4-methoxyphenyl) N-ethyl-N-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]carbamate (CID 161413575) is 2-[(4-chlorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;(4-methoxyphenyl) N-ethyl-N-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]carbamate.
What is the SMILES notation for 2-[(4-chlorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;(4-methoxyphenyl) N-ethyl-N-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]carbamate?
The canonical SMILES for 2-[(4-chlorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;(4-methoxyphenyl) N-ethyl-N-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]carbamate is CCN(Cc1ccc(OCCc2nc(-c3ccncc3)sc2C)cc1)C(=O)Oc1ccc(OC)cc1.COc1ccc(OC(=O)N(CC(=O)O)[C@@H](C)c2ccc(OCCc3nc(-c4ccccc4)sc3C)cc2)cc1.COc1ccc(OC(=O)N(CC(=O)O)[C@H](C)c2ccc(OCCc3nc(-c4ccccc4)sc3C)cc2)cc1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)C(=O)OCc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;(4-methoxyphenyl) N-ethyl-N-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]carbamate?
The InChIKey is VVUDAQTYGCLDCZ-FCXQHQNUSA-N. The full InChI is InChI=1S/2C30H30N2O6S.C29H27ClN2O6.C28H29N3O4S/c2*1-20(32(19-28(33)34)30(35)38-26-15-13-24(36-3)14-16-26)22-9-11-25(12-10-22)37-18-17-27-21(2)39-29(31-27)23-7-5-4-6-8-23;1-20-26(31-28(38-20)23-7-3-2-4-8-23)14-15-36-25-9-5-6-22(16-25)17-32(18-27(33)34)29(35)37-19-21-10-12-24(30)13-11-21;1-4-31(28(32)35-25-11-9-23(33-3)10-12-25)19-21-5-7-24(8-6-21)34-18-15-26-20(2)36-27(30-26)22-13-16-29-17-14-22/h2*4-16,20H,17-19H2,1-3H3,(H,33,34);2-13,16H,14-15,17-19H2,1H3,(H,33,34);5-14,16-17H,4,15,18-19H2,1-3H3/t2*20-;;/m10../s1.
What are the key properties of 2-[(4-chlorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;(4-methoxyphenyl) N-ethyl-N-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]carbamate?
2-[(4-chlorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;(4-methoxyphenyl) N-ethyl-N-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]carbamate has a molecular weight of 2131.91 g/mol, XLogP of 25.10, 43 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;(4-methoxyphenyl) N-ethyl-N-[[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 161413575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).