dicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate

C34H54N4O6 — CID 118988763

IUPACdicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C22H31N3O6.C12H23N/c1-14(2)12-17(21(28)29)24-19(26)18-10-7-11-25(18)20(27)15(3)23-22(30)31-13-16-8-5-4-6-9-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,8-9,14-15,17-18H,7,10-13H2,1-3H3,(H,23,30)(H,24,26)(H,28,29);11-13H,1-10H2/t15-,17-,18-;/m0./s1
InChIKeyBPZRECFZFZDXFS-OOAIBONUSA-N
MW614.83 g/mol
LogP2.79
Rot. Bonds11

About dicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate

dicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate (PubChem CID 118988763) has the molecular formula C34H54N4O6 and a molecular weight of 614.83 g/mol. Its IUPAC name is dicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namedicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
PubChem CID118988763
Molecular FormulaC34H54N4O6
Molecular Weight614.83 g/mol
Exact Mass614.40
IUPAC Namedicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C22H31N3O6.C12H23N/c1-14(2)12-17(21(28)29)24-19(26)18-10-7-11-25(18)20(27)15(3)23-22(30)31-13-16-8-5-4-6-9-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,8-9,14-15,17-18H,7,10-13H2,1-3H3,(H,23,30)(H,24,26)(H,28,29);11-13H,1-10H2/t15-,17-,18-;/m0./s1
InChIKeyBPZRECFZFZDXFS-OOAIBONUSA-N
XLogP2.79
TPSA144.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.83
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(2S)-3-phenyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 53249330
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830
methyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 10326459
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 129449829
(3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate
CID 11421591
1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 20834250
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929

Frequently Asked Questions

What is the IUPAC name of dicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate?
The IUPAC name of dicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate (CID 118988763) is dicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate.
What is the SMILES notation for dicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate?
The canonical SMILES for dicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate is C1CCC([NH2+]C2CCCCC2)CC1.CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)[O-].
What is the InChIKey of dicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate?
The InChIKey is BPZRECFZFZDXFS-OOAIBONUSA-N. The full InChI is InChI=1S/C22H31N3O6.C12H23N/c1-14(2)12-17(21(28)29)24-19(26)18-10-7-11-25(18)20(27)15(3)23-22(30)31-13-16-8-5-4-6-9-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,8-9,14-15,17-18H,7,10-13H2,1-3H3,(H,23,30)(H,24,26)(H,28,29);11-13H,1-10H2/t15-,17-,18-;/m0./s1.
What are the key properties of dicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate?
dicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate has a molecular weight of 614.83 g/mol, XLogP of 2.79, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate is sourced from PubChem (CID 118988763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).