benzyl 4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidine-2-carboxylate;2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane

C35H62BN3O7 — CID 153335139

IUPACbenzyl 4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidine-2-carboxylate;2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
SMILESCC.CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC1CNC(C(=O)OCc2ccccc2)C1.CCCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H35N3O5.C10H21BO2.C2H6/c1-6-15(2)19(26-22(29)31-23(3,4)5)20(27)25-17-12-18(24-13-17)21(28)30-14-16-10-8-7-9-11-16;1-6-7-8-11-12-9(2,3)10(4,5)13-11;1-2/h7-11,15,17-19,24H,6,12-14H2,1-5H3,(H,25,27)(H,26,29);6-8H2,1-5H3;1-2H3
InChIKeyLYYCYGXZCCYQPU-UHFFFAOYSA-N
MW647.71 g/mol
LogP6.42
Rot. Bonds11

About benzyl 4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidine-2-carboxylate;2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane

benzyl 4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidine-2-carboxylate;2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane (PubChem CID 153335139) has the molecular formula C35H62BN3O7 and a molecular weight of 647.71 g/mol. Its IUPAC name is benzyl 4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidine-2-carboxylate;2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane.

Molecular Properties

Compound Namebenzyl 4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidine-2-carboxylate;2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
PubChem CID153335139
Molecular FormulaC35H62BN3O7
Molecular Weight647.71 g/mol
Exact Mass647.47
IUPAC Namebenzyl 4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidine-2-carboxylate;2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
SMILESCC.CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC1CNC(C(=O)OCc2ccccc2)C1.CCCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H35N3O5.C10H21BO2.C2H6/c1-6-15(2)19(26-22(29)31-23(3,4)5)20(27)25-17-12-18(24-13-17)21(28)30-14-16-10-8-7-9-11-16;1-6-7-8-11-12-9(2,3)10(4,5)13-11;1-2/h7-11,15,17-19,24H,6,12-14H2,1-5H3,(H,25,27)(H,26,29);6-8H2,1-5H3;1-2H3
InChIKeyLYYCYGXZCCYQPU-UHFFFAOYSA-N
XLogP6.42
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.71
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidine-2-carboxylate;2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(phenylmethoxycarbonylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 155589037
benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate
CID 153335145
benzyl (2R,4S)-1-acetyl-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylate
CID 164994755
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate
CID 70001737
benzyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 129440598
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 131739575
benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 70415743
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
benzyl 2-cyclopropyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
CID 11795522
(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 45072529
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidine-2-carboxylate;2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane?
The IUPAC name of benzyl 4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidine-2-carboxylate;2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane (CID 153335139) is benzyl 4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidine-2-carboxylate;2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane.
What is the SMILES notation for benzyl 4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidine-2-carboxylate;2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane?
The canonical SMILES for benzyl 4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidine-2-carboxylate;2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane is CC.CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC1CNC(C(=O)OCc2ccccc2)C1.CCCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of benzyl 4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidine-2-carboxylate;2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane?
The InChIKey is LYYCYGXZCCYQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O5.C10H21BO2.C2H6/c1-6-15(2)19(26-22(29)31-23(3,4)5)20(27)25-17-12-18(24-13-17)21(28)30-14-16-10-8-7-9-11-16;1-6-7-8-11-12-9(2,3)10(4,5)13-11;1-2/h7-11,15,17-19,24H,6,12-14H2,1-5H3,(H,25,27)(H,26,29);6-8H2,1-5H3;1-2H3.
What are the key properties of benzyl 4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidine-2-carboxylate;2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane?
benzyl 4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidine-2-carboxylate;2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane has a molecular weight of 647.71 g/mol, XLogP of 6.42, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pyrrolidine-2-carboxylate;2-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane is sourced from PubChem (CID 153335139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).