prop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate

C33H41N3O6 — CID 167140391

IUPACprop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate
SMILESC=CCOC(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)C(C1CCCC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H41N3O6/c1-6-19-41-29(37)20-28(31(38)34(2)3)35(4)32(39)30(22-13-7-8-14-22)36(5)33(40)42-21-27-25-17-11-9-15-23(25)24-16-10-12-18-26(24)27/h6,9-12,15-18,22,27-28,30H,1,7-8,13-14,19-21H2,2-5H3/t28-,30?/m0/s1
InChIKeyPJZNPUKOYDPWKJ-MBCWZBCWSA-N
MW575.71 g/mol
LogP4.46
Rot. Bonds11

About prop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate

prop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate (PubChem CID 167140391) has the molecular formula C33H41N3O6 and a molecular weight of 575.71 g/mol. Its IUPAC name is prop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate
PubChem CID167140391
Molecular FormulaC33H41N3O6
Molecular Weight575.71 g/mol
Exact Mass575.30
IUPAC Nameprop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate
SMILESC=CCOC(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)C(C1CCCC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H41N3O6/c1-6-19-41-29(37)20-28(31(38)34(2)3)35(4)32(39)30(22-13-7-8-14-22)36(5)33(40)42-21-27-25-17-11-9-15-23(25)24-16-10-12-18-26(24)27/h6,9-12,15-18,22,27-28,30H,1,7-8,13-14,19-21H2,2-5H3/t28-,30?/m0/s1
InChIKeyPJZNPUKOYDPWKJ-MBCWZBCWSA-N
XLogP4.46
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.71
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate
CID 169230600
2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 22259969
2-cycloheptyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103695913
3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid
CID 170308702
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 164977524
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 167139879
prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetate
CID 164550281
3-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155894800
prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate
CID 164550283
prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate
CID 169025068
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate
CID 155135673

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate?
The IUPAC name of prop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate (CID 167140391) is prop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate.
What is the SMILES notation for prop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate?
The canonical SMILES for prop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate is C=CCOC(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)C(C1CCCC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of prop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate?
The InChIKey is PJZNPUKOYDPWKJ-MBCWZBCWSA-N. The full InChI is InChI=1S/C33H41N3O6/c1-6-19-41-29(37)20-28(31(38)34(2)3)35(4)32(39)30(22-13-7-8-14-22)36(5)33(40)42-21-27-25-17-11-9-15-23(25)24-16-10-12-18-26(24)27/h6,9-12,15-18,22,27-28,30H,1,7-8,13-14,19-21H2,2-5H3/t28-,30?/m0/s1.
What are the key properties of prop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate?
prop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate has a molecular weight of 575.71 g/mol, XLogP of 4.46, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate is sourced from PubChem (CID 167140391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).