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

C32H41FN4O7 — CID 6478231

IUPACethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1
InChIInChI=1S/C32H41FN4O7/c1-5-43-28(39)13-12-25(17-22-7-6-14-34-30(22)40)35-31(41)23(16-21-8-10-24(33)11-9-21)18-27(38)29(19(2)3)36-32(42)26-15-20(4)44-37-26/h8-13,15,19,22-23,25,29H,5-7,14,16-18H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)/b13-12+/t22-,23+,25+,29-/m0/s1
InChIKeyPRMCQSGWRSVXJB-QGLRYSDDSA-N
MW612.70 g/mol
LogP3.22
Rot. Bonds15

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

ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate (PubChem CID 6478231) has the molecular formula C32H41FN4O7 and a molecular weight of 612.70 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
PubChem CID6478231
Molecular FormulaC32H41FN4O7
Molecular Weight612.70 g/mol
Exact Mass612.30
IUPAC Nameethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1
InChIInChI=1S/C32H41FN4O7/c1-5-43-28(39)13-12-25(17-22-7-6-14-34-30(22)40)35-31(41)23(16-21-8-10-24(33)11-9-21)18-27(38)29(19(2)3)36-32(42)26-15-20(4)44-37-26/h8-13,15,19,22-23,25,29H,5-7,14,16-18H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)/b13-12+/t22-,23+,25+,29-/m0/s1
InChIKeyPRMCQSGWRSVXJB-QGLRYSDDSA-N
XLogP3.22
TPSA156.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.70
LogP ≤ 53.22
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)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate (CID 6478231) is ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=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)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?
The InChIKey is PRMCQSGWRSVXJB-QGLRYSDDSA-N. The full InChI is InChI=1S/C32H41FN4O7/c1-5-43-28(39)13-12-25(17-22-7-6-14-34-30(22)40)35-31(41)23(16-21-8-10-24(33)11-9-21)18-27(38)29(19(2)3)36-32(42)26-15-20(4)44-37-26/h8-13,15,19,22-23,25,29H,5-7,14,16-18H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)/b13-12+/t22-,23+,25+,29-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate has a molecular weight of 612.70 g/mol, XLogP of 3.22, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate is sourced from PubChem (CID 6478231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).