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 142800139

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 142800139) 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 Name: 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: 142800139
• Molecular Formula: C30H33ClN6O4
• Molecular Weight: 577.09 g/mol
• Exact Mass: 576.23
• IUPAC Name: ethyl (2S)-2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylamino]-1-oxopropan-2-yl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)NCc1nnnn1Cc1ccc(OC)cc1
• InChI: InChI=1S/C30H33ClN6O4/c1-4-41-30(39)20(2)33-27(16-21-8-12-23(13-9-21)24-6-5-7-25(31)17-24)29(38)32-18-28-34-35-36-37(28)19-22-10-14-26(40-3)15-11-22/h5-15,17,20,27,33H,4,16,18-19H2,1-3H3,(H,32,38)/t20-,27-/m0/s1
• InChIKey: FPJJUWWMLJEPFO-DCFHFQCYSA-N
• XLogP: 3.82
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.09
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 142800139) 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)NCc1nnnn1Cc1ccc(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 FPJJUWWMLJEPFO-DCFHFQCYSA-N. The full InChI is InChI=1S/C30H33ClN6O4/c1-4-41-30(39)20(2)33-27(16-21-8-12-23(13-9-21)24-6-5-7-25(31)17-24)29(38)32-18-28-34-35-36-37(28)19-22-10-14-26(40-3)15-11-22/h5-15,17,20,27,33H,4,16,18-19H2,1-3H3,(H,32,38)/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 3.82, 13 rotatable bonds, 2 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 142800139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).