ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate

C30H33ClN6O4 — CID 58280554

IUPACethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate
SMILESCCOC(=O)[C@H](C)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)N(C)c1nnnn1Cc1ccc(OC)cc1
InChIInChI=1S/C30H33ClN6O4/c1-5-41-29(39)20(2)32-27(17-21-9-13-23(14-10-21)24-7-6-8-25(31)18-24)28(38)36(3)30-33-34-35-37(30)19-22-11-15-26(40-4)16-12-22/h6-16,18,20,27,32H,5,17,19H2,1-4H3/t20-,27-/m0/s1
InChIKeyOBKQRPZOFASEMA-DCFHFQCYSA-N
MW577.09 g/mol
LogP4.17
Rot. Bonds12

About ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate

ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate (PubChem CID 58280554) has the molecular formula C30H33ClN6O4 and a molecular weight of 577.09 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate
PubChem CID58280554
Molecular FormulaC30H33ClN6O4
Molecular Weight577.09 g/mol
Exact Mass576.23
IUPAC Nameethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate
SMILESCCOC(=O)[C@H](C)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)N(C)c1nnnn1Cc1ccc(OC)cc1
InChIInChI=1S/C30H33ClN6O4/c1-5-41-29(39)20(2)32-27(17-21-9-13-23(14-10-21)24-7-6-8-25(31)18-24)28(38)36(3)30-33-34-35-37(30)19-22-11-15-26(40-4)16-12-22/h6-16,18,20,27,32H,5,17,19H2,1-4H3/t20-,27-/m0/s1
InChIKeyOBKQRPZOFASEMA-DCFHFQCYSA-N
XLogP4.17
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.09
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate (CID 58280554) is ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate is CCOC(=O)[C@H](C)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)N(C)c1nnnn1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate?
The InChIKey is OBKQRPZOFASEMA-DCFHFQCYSA-N. The full InChI is InChI=1S/C30H33ClN6O4/c1-5-41-29(39)20(2)32-27(17-21-9-13-23(14-10-21)24-7-6-8-25(31)18-24)28(38)36(3)30-33-34-35-37(30)19-22-11-15-26(40-4)16-12-22/h6-16,18,20,27,32H,5,17,19H2,1-4H3/t20-,27-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate?
ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate has a molecular weight of 577.09 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-methylamino]-1-oxopropan-2-yl]amino]propanoate is sourced from PubChem (CID 58280554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).