benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C31H31N5O7 — CID 6479024

IUPACbenzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESC#CC[C@@H](C(=O)N[C@H](/C=C/C(=O)OCc1ccccc1)C[C@@H]1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O
InChIInChI=1S/C31H31N5O7/c1-3-8-26(36-16-7-11-24(31(36)41)34-29(39)25-17-20(2)43-35-25)30(40)33-23(18-22-14-15-32-28(22)38)12-13-27(37)42-19-21-9-5-4-6-10-21/h1,4-7,9-13,16-17,22-23,26H,8,14-15,18-19H2,2H3,(H,32,38)(H,33,40)(H,34,39)/b13-12+/t22-,23+,26-/m0/s1
InChIKeyOAMLXQDGOIMGAF-KRGVZGDRSA-N
MW585.62 g/mol
LogP2.27
Rot. Bonds12

About benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 6479024) has the molecular formula C31H31N5O7 and a molecular weight of 585.62 g/mol. Its IUPAC name is benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Namebenzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID6479024
Molecular FormulaC31H31N5O7
Molecular Weight585.62 g/mol
Exact Mass585.22
IUPAC Namebenzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESC#CC[C@@H](C(=O)N[C@H](/C=C/C(=O)OCc1ccccc1)C[C@@H]1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O
InChIInChI=1S/C31H31N5O7/c1-3-8-26(36-16-7-11-24(31(36)41)34-29(39)25-17-20(2)43-35-25)30(40)33-23(18-22-14-15-32-28(22)38)12-13-27(37)42-19-21-9-5-4-6-10-21/h1,4-7,9-13,16-17,22-23,26H,8,14-15,18-19H2,2H3,(H,32,38)(H,33,40)(H,34,39)/b13-12+/t22-,23+,26-/m0/s1
InChIKeyOAMLXQDGOIMGAF-KRGVZGDRSA-N
XLogP2.27
TPSA161.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.62
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 6479024) is benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is C#CC[C@@H](C(=O)N[C@H](/C=C/C(=O)OCc1ccccc1)C[C@@H]1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O.
What is the InChIKey of benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is OAMLXQDGOIMGAF-KRGVZGDRSA-N. The full InChI is InChI=1S/C31H31N5O7/c1-3-8-26(36-16-7-11-24(31(36)41)34-29(39)25-17-20(2)43-35-25)30(40)33-23(18-22-14-15-32-28(22)38)12-13-27(37)42-19-21-9-5-4-6-10-21/h1,4-7,9-13,16-17,22-23,26H,8,14-15,18-19H2,2H3,(H,32,38)(H,33,40)(H,34,39)/b13-12+/t22-,23+,26-/m0/s1.
What are the key properties of benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 585.62 g/mol, XLogP of 2.27, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 6479024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).