tert-butyl 2-[methyl-[(2S)-2-[methyl-[(2S)-1-[(2S)-2-(methylamino)propanoyl]azetidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetate

C25H38N4O5 — CID 175780759

IUPACtert-butyl 2-[methyl-[(2S)-2-[methyl-[(2S)-1-[(2S)-2-(methylamino)propanoyl]azetidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetate
SMILESCN[C@@H](C)C(=O)N1CC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C25H38N4O5/c1-17(26-5)22(31)29-14-13-19(29)24(33)28(7)20(15-18-11-9-8-10-12-18)23(32)27(6)16-21(30)34-25(2,3)4/h8-12,17,19-20,26H,13-16H2,1-7H3/t17-,19-,20-/m0/s1
InChIKeyHHRQVZRQKHOVQN-IHPCNDPISA-N
MW474.60 g/mol
LogP1.07
Rot. Bonds9

About tert-butyl 2-[methyl-[(2S)-2-[methyl-[(2S)-1-[(2S)-2-(methylamino)propanoyl]azetidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetate

tert-butyl 2-[methyl-[(2S)-2-[methyl-[(2S)-1-[(2S)-2-(methylamino)propanoyl]azetidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetate (PubChem CID 175780759) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is tert-butyl 2-[methyl-[(2S)-2-[methyl-[(2S)-1-[(2S)-2-(methylamino)propanoyl]azetidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[methyl-[(2S)-2-[methyl-[(2S)-1-[(2S)-2-(methylamino)propanoyl]azetidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetate
PubChem CID175780759
Molecular FormulaC25H38N4O5
Molecular Weight474.60 g/mol
Exact Mass474.28
IUPAC Nametert-butyl 2-[methyl-[(2S)-2-[methyl-[(2S)-1-[(2S)-2-(methylamino)propanoyl]azetidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetate
SMILESCN[C@@H](C)C(=O)N1CC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C25H38N4O5/c1-17(26-5)22(31)29-14-13-19(29)24(33)28(7)20(15-18-11-9-8-10-12-18)23(32)27(6)16-21(30)34-25(2,3)4/h8-12,17,19-20,26H,13-16H2,1-7H3/t17-,19-,20-/m0/s1
InChIKeyHHRQVZRQKHOVQN-IHPCNDPISA-N
XLogP1.07
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate
CID 166058150
tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 70459339
tert-butyl 2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]acetate
CID 11283523
tert-butyl N-[1-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 3237360
benzyl (2S)-2-[[1-[[(1S)-1-cyclopentyl-2-[[(3S)-1-[[(4S,7S,8S)-7-[[(2S)-1-[(2S)-2-[ethyl-[(2S)-1-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamoyl]azetidin-1-yl]-1-oxopropan-2-yl]-methylcarbamoyl]-2,8-dimethyl-5-oxodecan-4-yl]-methylamino]-1,4-dioxopentan-3-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]cyclopentyl]carbamoyl]pyrrolidine-1-carboxylate;2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoyl]-methylamino]-7-methyl-4-oxooctanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid
CID 167598590
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 22817146
(2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70561743
(2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 70373147
(2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 46180295
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 10437174
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 14189345
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 11026789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methyl-[(2S)-2-[methyl-[(2S)-1-[(2S)-2-(methylamino)propanoyl]azetidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[methyl-[(2S)-2-[methyl-[(2S)-1-[(2S)-2-(methylamino)propanoyl]azetidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetate (CID 175780759) is tert-butyl 2-[methyl-[(2S)-2-[methyl-[(2S)-1-[(2S)-2-(methylamino)propanoyl]azetidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[methyl-[(2S)-2-[methyl-[(2S)-1-[(2S)-2-(methylamino)propanoyl]azetidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[methyl-[(2S)-2-[methyl-[(2S)-1-[(2S)-2-(methylamino)propanoyl]azetidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetate is CN[C@@H](C)C(=O)N1CC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[methyl-[(2S)-2-[methyl-[(2S)-1-[(2S)-2-(methylamino)propanoyl]azetidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetate?
The InChIKey is HHRQVZRQKHOVQN-IHPCNDPISA-N. The full InChI is InChI=1S/C25H38N4O5/c1-17(26-5)22(31)29-14-13-19(29)24(33)28(7)20(15-18-11-9-8-10-12-18)23(32)27(6)16-21(30)34-25(2,3)4/h8-12,17,19-20,26H,13-16H2,1-7H3/t17-,19-,20-/m0/s1.
What are the key properties of tert-butyl 2-[methyl-[(2S)-2-[methyl-[(2S)-1-[(2S)-2-(methylamino)propanoyl]azetidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetate?
tert-butyl 2-[methyl-[(2S)-2-[methyl-[(2S)-1-[(2S)-2-(methylamino)propanoyl]azetidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetate has a molecular weight of 474.60 g/mol, XLogP of 1.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[methyl-[(2S)-2-[methyl-[(2S)-1-[(2S)-2-(methylamino)propanoyl]azetidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 175780759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).