ethyl (E,4S)-4-[(6-methylnaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C23H26N2O4 — CID 6476912

IUPACethyl (E,4S)-4-[(6-methylnaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)c1ccc2cc(C)ccc2c1
InChIInChI=1S/C23H26N2O4/c1-3-29-21(26)9-8-20(14-19-10-11-24-22(19)27)25-23(28)18-7-6-16-12-15(2)4-5-17(16)13-18/h4-9,12-13,19-20H,3,10-11,14H2,1-2H3,(H,24,27)(H,25,28)/b9-8+/t19-,20+/m0/s1
InChIKeyXXJSMQKJAJSHJN-GUKSKWGUSA-N
MW394.47 g/mol
LogP2.89
Rot. Bonds7

About ethyl (E,4S)-4-[(6-methylnaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[(6-methylnaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 6476912) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl (E,4S)-4-[(6-methylnaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[(6-methylnaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID6476912
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Nameethyl (E,4S)-4-[(6-methylnaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)c1ccc2cc(C)ccc2c1
InChIInChI=1S/C23H26N2O4/c1-3-29-21(26)9-8-20(14-19-10-11-24-22(19)27)25-23(28)18-7-6-16-12-15(2)4-5-17(16)13-18/h4-9,12-13,19-20H,3,10-11,14H2,1-2H3,(H,24,27)(H,25,28)/b9-8+/t19-,20+/m0/s1
InChIKeyXXJSMQKJAJSHJN-GUKSKWGUSA-N
XLogP2.89
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-isobutyl-N-(pyrrolidin-3-yl)-2-naphthamide
CID 11220185
(R)-N-isobutyl-N-(pyrrolidin-3-yl)-2-naphthamide
CID 11323940
PLpro inhibitor 7 [PMID: 36977673]
CID 164946795
(R)-N-isopropyl-N-(pyrrolidin-3-yl)-2-naphthamide
CID 45487774
ethyl 3-(4-methylphenyl)-3-{[(3-oxo-2-propyl-2,3-dihydro-1H-isoindol-4-yl)carbonyl]amino}propanoate
CID 16193625
ethyl (E,4S)-4-(naphthalene-2-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476911
ethyl (E,4S)-4-[(7-bromonaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476913
methyl (2R)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 41589796
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]-3-phenyl-propanoyl]amino]-7-oxo-hept-2-enoate
CID 6478294
3-(4-Methyl-2-{4-methyl-2-[(naphthalene-2-carbonyl)-amino]-pentanoylamino}-pentanoylamino)-2-oxo-pentanoic acid ethyl ester
CID 90663213
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 118715403
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 118715404

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[(6-methylnaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[(6-methylnaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 6476912) is ethyl (E,4S)-4-[(6-methylnaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[(6-methylnaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[(6-methylnaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)c1ccc2cc(C)ccc2c1.
What is the InChIKey of ethyl (E,4S)-4-[(6-methylnaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is XXJSMQKJAJSHJN-GUKSKWGUSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-3-29-21(26)9-8-20(14-19-10-11-24-22(19)27)25-23(28)18-7-6-16-12-15(2)4-5-17(16)13-18/h4-9,12-13,19-20H,3,10-11,14H2,1-2H3,(H,24,27)(H,25,28)/b9-8+/t19-,20+/m0/s1.
What are the key properties of ethyl (E,4S)-4-[(6-methylnaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[(6-methylnaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 394.47 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[(6-methylnaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 6476912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).