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

C30H33N5O7 — CID 6478681

IUPACbenzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCC[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/C30H33N5O7/c1-3-25(35-15-7-10-23(30(35)40)33-28(38)24-16-19(2)42-34-24)29(39)32-22(17-21-13-14-31-27(21)37)11-12-26(36)41-18-20-8-5-4-6-9-20/h4-12,15-16,21-22,25H,3,13-14,17-18H2,1-2H3,(H,31,37)(H,32,39)(H,33,38)/b12-11+/t21-,22+,25-/m0/s1
InChIKeyJCRZIFCWUXJHSS-CKQBFUQQSA-N
MW575.62 g/mol
LogP2.66
Rot. Bonds12

About benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]butanoyl]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]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 6478681) has the molecular formula C30H33N5O7 and a molecular weight of 575.62 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]butanoyl]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]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID6478681
Molecular FormulaC30H33N5O7
Molecular Weight575.62 g/mol
Exact Mass575.24
IUPAC Namebenzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCC[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/C30H33N5O7/c1-3-25(35-15-7-10-23(30(35)40)33-28(38)24-16-19(2)42-34-24)29(39)32-22(17-21-13-14-31-27(21)37)11-12-26(36)41-18-20-8-5-4-6-9-20/h4-12,15-16,21-22,25H,3,13-14,17-18H2,1-2H3,(H,31,37)(H,32,39)(H,33,38)/b12-11+/t21-,22+,25-/m0/s1
InChIKeyJCRZIFCWUXJHSS-CKQBFUQQSA-N
XLogP2.66
TPSA161.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.62
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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]butanoyl]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]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 6478681) is benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]butanoyl]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]butanoyl]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]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is 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]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is JCRZIFCWUXJHSS-CKQBFUQQSA-N. The full InChI is InChI=1S/C30H33N5O7/c1-3-25(35-15-7-10-23(30(35)40)33-28(38)24-16-19(2)42-34-24)29(39)32-22(17-21-13-14-31-27(21)37)11-12-26(36)41-18-20-8-5-4-6-9-20/h4-12,15-16,21-22,25H,3,13-14,17-18H2,1-2H3,(H,31,37)(H,32,39)(H,33,38)/b12-11+/t21-,22+,25-/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]butanoyl]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]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 575.62 g/mol, XLogP of 2.66, 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]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 6478681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).