N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanamide

C27H30N4O5 — CID 59752844

IUPACN-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanamide
SMILESCC(C)[C@H](NC(=O)CC(NC(=O)/C=C/c1ccccc1)c1cccnc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C
InChIInChI=1S/C27H30N4O5/c1-16(2)24(25(34)23-17(3)26(35)31-27(23)36)30-22(33)14-20(19-10-7-13-28-15-19)29-21(32)12-11-18-8-5-4-6-9-18/h4-13,15-17,20,23-24H,14H2,1-3H3,(H,29,32)(H,30,33)(H,31,35,36)/b12-11+/t17-,20?,23+,24-/m0/s1
InChIKeyLRTJFWZJBVURNR-ZXIXYLCCSA-N
MW490.56 g/mol
LogP1.96
Rot. Bonds10

About N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanamide

N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanamide (PubChem CID 59752844) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanamide
PubChem CID59752844
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC NameN-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanamide
SMILESCC(C)[C@H](NC(=O)CC(NC(=O)/C=C/c1ccccc1)c1cccnc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C
InChIInChI=1S/C27H30N4O5/c1-16(2)24(25(34)23-17(3)26(35)31-27(23)36)30-22(33)14-20(19-10-7-13-28-15-19)29-21(32)12-11-18-8-5-4-6-9-18/h4-13,15-17,20,23-24H,14H2,1-3H3,(H,29,32)(H,30,33)(H,31,35,36)/b12-11+/t17-,20?,23+,24-/m0/s1
InChIKeyLRTJFWZJBVURNR-ZXIXYLCCSA-N
XLogP1.96
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 59752740
(2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-phenylpenta-2,4-dienamide
CID 59752827
(3S)-3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 59752724
N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]-3-(4-pyridin-2-ylphenyl)propanamide
CID 59752698
(3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenyl-3-(2-phenylethenylsulfonylamino)propanamide
CID 68999397
(3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 12070238
(3S)-3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[(2S)-1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide
CID 68939944
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 142867218
3-chloro-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 58685711
4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide
CID 58685685
methyl 4-[3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-(pyridine-2-carbonylamino)propyl]benzoate
CID 58685651
N-(2-hydroxy-1-phenylethyl)-3-pyridin-3-ylprop-2-enamide
CID 76988075

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanamide?
The IUPAC name of N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanamide (CID 59752844) is N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanamide is CC(C)[C@H](NC(=O)CC(NC(=O)/C=C/c1ccccc1)c1cccnc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C.
What is the InChIKey of N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanamide?
The InChIKey is LRTJFWZJBVURNR-ZXIXYLCCSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-16(2)24(25(34)23-17(3)26(35)31-27(23)36)30-22(33)14-20(19-10-7-13-28-15-19)29-21(32)12-11-18-8-5-4-6-9-18/h4-13,15-17,20,23-24H,14H2,1-3H3,(H,29,32)(H,30,33)(H,31,35,36)/b12-11+/t17-,20?,23+,24-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanamide?
N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanamide has a molecular weight of 490.56 g/mol, XLogP of 1.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 59752844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).