ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate

C29H37FN4O7 — CID 6476895

IUPACethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1
InChIInChI=1S/C29H37FN4O7/c1-5-40-26(37)13-11-22(10-12-25(31)36)32-28(38)20(15-19-6-8-21(30)9-7-19)16-24(35)27(17(2)3)33-29(39)23-14-18(4)41-34-23/h6-9,11,13-14,17,20,22,27H,5,10,12,15-16H2,1-4H3,(H2,31,36)(H,32,38)(H,33,39)/b13-11+/t20-,22+,27+/m1/s1
InChIKeyQLWQNHIFCXMHJH-BIVYAJRUSA-N
MW572.63 g/mol
LogP2.56
Rot. Bonds16

About ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6476895) has the molecular formula C29H37FN4O7 and a molecular weight of 572.63 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate
PubChem CID6476895
Molecular FormulaC29H37FN4O7
Molecular Weight572.63 g/mol
Exact Mass572.26
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1
InChIInChI=1S/C29H37FN4O7/c1-5-40-26(37)13-11-22(10-12-25(31)36)32-28(38)20(15-19-6-8-21(30)9-7-19)16-24(35)27(17(2)3)33-29(39)23-14-18(4)41-34-23/h6-9,11,13-14,17,20,22,27H,5,10,12,15-16H2,1-4H3,(H2,31,36)(H,32,38)(H,33,39)/b13-11+/t20-,22+,27+/m1/s1
InChIKeyQLWQNHIFCXMHJH-BIVYAJRUSA-N
XLogP2.56
TPSA170.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.63
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate (CID 6476895) is ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is QLWQNHIFCXMHJH-BIVYAJRUSA-N. The full InChI is InChI=1S/C29H37FN4O7/c1-5-40-26(37)13-11-22(10-12-25(31)36)32-28(38)20(15-19-6-8-21(30)9-7-19)16-24(35)27(17(2)3)33-29(39)23-14-18(4)41-34-23/h6-9,11,13-14,17,20,22,27H,5,10,12,15-16H2,1-4H3,(H2,31,36)(H,32,38)(H,33,39)/b13-11+/t20-,22+,27+/m1/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 572.63 g/mol, XLogP of 2.56, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6476895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).