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

C30H40FN5O7 — CID 15547374

IUPACethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)N(C)C(=O)[C@H](CC(C)C)NC(=O)c1cc(C)on1
InChIInChI=1S/C30H40FN5O7/c1-6-42-27(38)14-12-22(11-13-26(32)37)33-29(40)25(17-20-7-9-21(31)10-8-20)36(5)30(41)24(15-18(2)3)34-28(39)23-16-19(4)43-35-23/h7-10,12,14,16,18,22,24-25H,6,11,13,15,17H2,1-5H3,(H2,32,37)(H,33,40)(H,34,39)/b14-12+/t22-,24-,25-/m0/s1
InChIKeySBFKUKHKIOGZJR-XNCNTFHWSA-N
MW601.68 g/mol
LogP2.21
Rot. Bonds16

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

ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate (PubChem CID 15547374) has the molecular formula C30H40FN5O7 and a molecular weight of 601.68 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
PubChem CID15547374
Molecular FormulaC30H40FN5O7
Molecular Weight601.68 g/mol
Exact Mass601.29
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)N(C)C(=O)[C@H](CC(C)C)NC(=O)c1cc(C)on1
InChIInChI=1S/C30H40FN5O7/c1-6-42-27(38)14-12-22(11-13-26(32)37)33-29(40)25(17-20-7-9-21(31)10-8-20)36(5)30(41)24(15-18(2)3)34-28(39)23-16-19(4)43-35-23/h7-10,12,14,16,18,22,24-25H,6,11,13,15,17H2,1-5H3,(H2,32,37)(H,33,40)(H,34,39)/b14-12+/t22-,24-,25-/m0/s1
InChIKeySBFKUKHKIOGZJR-XNCNTFHWSA-N
XLogP2.21
TPSA173.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.68
LogP ≤ 52.21
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-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate with MolForge

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Related Compounds

Rupintrivir
CID 6440352
(E)-(4S,6S)-8-Methyl-6-((S)-3-methyl-2-((S)-2-((5-methyl-isoxazole-3-carbonyl)-amino)-propionylamino)-butyrylamino)-5-oxo-4-((R)-2-oxo-pyrrolidin-3-ylmethyl)-non-2-enoic acid benzyl ester
CID 6323191
ethyl (2E,4S)-4-[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)formamido]butanamido]propanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476897
(1S,5S)-4-((S)-3-(3,4-Difluoro-phenyl)-2-{3-[(5-methyl-isoxazole-3-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-propionylamino)-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
CID 6477670
(E)-(S)-4-{(2R,5S)-2-(4-Fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-((S)-2-oxo-piperidin-3-yl)-pent-2-enoic acid ethyl ester
CID 6478231
N-cyclopentyl-5-(4-fluorophenyl)isoxazole-3-carboxamide
CID 17252686
N-[3-(4-morpholinyl)propyl]-5-phenyl-3-isoxazolecarboxamide
CID 2217157
N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 127040522
N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
CID 139209090
N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
CID 139209092
4-{2-(4-Fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-(2-oxo-pyrrolidin-3-YL)-pentanoic acid ethyl ester
CID 6323208
N-(3-(2-hydroxynicotinamido)propyl)-5-phenylisoxazole-3-carboxamide
CID 60167648

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate (CID 15547374) is ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)N(C)C(=O)[C@H](CC(C)C)NC(=O)c1cc(C)on1.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is SBFKUKHKIOGZJR-XNCNTFHWSA-N. The full InChI is InChI=1S/C30H40FN5O7/c1-6-42-27(38)14-12-22(11-13-26(32)37)33-29(40)25(17-20-7-9-21(31)10-8-20)36(5)30(41)24(15-18(2)3)34-28(39)23-16-19(4)43-35-23/h7-10,12,14,16,18,22,24-25H,6,11,13,15,17H2,1-5H3,(H2,32,37)(H,33,40)(H,34,39)/b14-12+/t22-,24-,25-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 601.68 g/mol, XLogP of 2.21, 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-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 15547374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).