2-(1H-imidazol-5-yl)-1-pyrrolidin-1-ylethanone;methyl 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]amino]-4-methylsulfanylbutanoate

C27H39N5O4S — CID 70179907

IUPAC2-(1H-imidazol-5-yl)-1-pyrrolidin-1-ylethanone;methyl 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CNCc1cccc(C2CC2)c1.O=C(Cc1cnc[nH]1)N1CCCC1
InChIInChI=1S/C18H26N2O3S.C9H13N3O/c1-23-18(22)16(8-9-24-2)20-17(21)12-19-11-13-4-3-5-15(10-13)14-6-7-14;13-9(12-3-1-2-4-12)5-8-6-10-7-11-8/h3-5,10,14,16,19H,6-9,11-12H2,1-2H3,(H,20,21);6-7H,1-5H2,(H,10,11)
InChIKeyNXZIQYSQNBFUED-UHFFFAOYSA-N
MW529.71 g/mol
LogP2.64
Rot. Bonds12

About 2-(1H-imidazol-5-yl)-1-pyrrolidin-1-ylethanone;methyl 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]amino]-4-methylsulfanylbutanoate

2-(1H-imidazol-5-yl)-1-pyrrolidin-1-ylethanone;methyl 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 70179907) has the molecular formula C27H39N5O4S and a molecular weight of 529.71 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)-1-pyrrolidin-1-ylethanone;methyl 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name2-(1H-imidazol-5-yl)-1-pyrrolidin-1-ylethanone;methyl 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]amino]-4-methylsulfanylbutanoate
PubChem CID70179907
Molecular FormulaC27H39N5O4S
Molecular Weight529.71 g/mol
Exact Mass529.27
IUPAC Name2-(1H-imidazol-5-yl)-1-pyrrolidin-1-ylethanone;methyl 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CNCc1cccc(C2CC2)c1.O=C(Cc1cnc[nH]1)N1CCCC1
InChIInChI=1S/C18H26N2O3S.C9H13N3O/c1-23-18(22)16(8-9-24-2)20-17(21)12-19-11-13-4-3-5-15(10-13)14-6-7-14;13-9(12-3-1-2-4-12)5-8-6-10-7-11-8/h3-5,10,14,16,19H,6-9,11-12H2,1-2H3,(H,20,21);6-7H,1-5H2,(H,10,11)
InChIKeyNXZIQYSQNBFUED-UHFFFAOYSA-N
XLogP2.64
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.71
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]amino]-4-methylsulfanylbutanoic acid
CID 67586372
(2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-[(3-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 22875936
2-(1H-imidazol-5-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110684132
methyl (2S)-2-[[2-[[(2S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 57254512
methyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride
CID 22862375
2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 67653374
methyl 2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 67587392
methyl (2S)-2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 22875950
2-[[3-(methoxymethyl)phenyl]methylamino]-1-pyrrolidin-1-ylethanone
CID 54896178
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoate
CID 26914668
methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862368
methyl 2-[[2-[3-[3-(1H-imidazol-5-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate
CID 18738707

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-yl)-1-pyrrolidin-1-ylethanone;methyl 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of 2-(1H-imidazol-5-yl)-1-pyrrolidin-1-ylethanone;methyl 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]amino]-4-methylsulfanylbutanoate (CID 70179907) is 2-(1H-imidazol-5-yl)-1-pyrrolidin-1-ylethanone;methyl 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for 2-(1H-imidazol-5-yl)-1-pyrrolidin-1-ylethanone;methyl 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for 2-(1H-imidazol-5-yl)-1-pyrrolidin-1-ylethanone;methyl 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)CNCc1cccc(C2CC2)c1.O=C(Cc1cnc[nH]1)N1CCCC1.
What is the InChIKey of 2-(1H-imidazol-5-yl)-1-pyrrolidin-1-ylethanone;methyl 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is NXZIQYSQNBFUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S.C9H13N3O/c1-23-18(22)16(8-9-24-2)20-17(21)12-19-11-13-4-3-5-15(10-13)14-6-7-14;13-9(12-3-1-2-4-12)5-8-6-10-7-11-8/h3-5,10,14,16,19H,6-9,11-12H2,1-2H3,(H,20,21);6-7H,1-5H2,(H,10,11).
What are the key properties of 2-(1H-imidazol-5-yl)-1-pyrrolidin-1-ylethanone;methyl 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]amino]-4-methylsulfanylbutanoate?
2-(1H-imidazol-5-yl)-1-pyrrolidin-1-ylethanone;methyl 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 529.71 g/mol, XLogP of 2.64, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-yl)-1-pyrrolidin-1-ylethanone;methyl 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 70179907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).