ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate

C32H38N4O6 — CID 15959300

IUPACethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
InChIInChI=1S/C32H38N4O6/c1-5-41-28(37)17-16-25(19-23-12-8-6-9-13-23)33-30(38)26(20-24-14-10-7-11-15-24)34-32(40)29(21(2)3)35-31(39)27-18-22(4)42-36-27/h6-18,21,25-26,29H,5,19-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,39)/b17-16+/t25-,26+,29+/m1/s1
InChIKeyDECFOJTYZGEZPC-RWBCRXJQSA-N
MW574.68 g/mol
LogP3.31
Rot. Bonds14

About ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate (PubChem CID 15959300) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
PubChem CID15959300
Molecular FormulaC32H38N4O6
Molecular Weight574.68 g/mol
Exact Mass574.28
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
InChIInChI=1S/C32H38N4O6/c1-5-41-28(37)17-16-25(19-23-12-8-6-9-13-23)33-30(38)26(20-24-14-10-7-11-15-24)34-32(40)29(21(2)3)35-31(39)27-18-22(4)42-36-27/h6-18,21,25-26,29H,5,19-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,39)/b17-16+/t25-,26+,29+/m1/s1
InChIKeyDECFOJTYZGEZPC-RWBCRXJQSA-N
XLogP3.31
TPSA139.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate (CID 15959300) is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate is CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?
The InChIKey is DECFOJTYZGEZPC-RWBCRXJQSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-5-41-28(37)17-16-25(19-23-12-8-6-9-13-23)33-30(38)26(20-24-14-10-7-11-15-24)34-32(40)29(21(2)3)35-31(39)27-18-22(4)42-36-27/h6-18,21,25-26,29H,5,19-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,39)/b17-16+/t25-,26+,29+/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate has a molecular weight of 574.68 g/mol, XLogP of 3.31, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate is sourced from PubChem (CID 15959300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).