tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C117H131N9O16 — CID 158165909

IUPACtert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccc2occc2c1.CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccc2occc2c1.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)Cc1ccc2occc2c1.Cc1cncc(CN(Cc2ccc3occc3c2)C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H33N3O4.2C30H32N2O4.C27H34N2O4/c1-21-14-24(18-31-17-21)20-33(19-23-10-11-27-25(15-23)12-13-36-27)28(34)26(16-22-8-6-5-7-9-22)32-29(35)37-30(2,3)4;2*1-30(2,3)36-29(34)31-26(19-22-10-6-4-7-11-22)28(33)32(20-23-12-8-5-9-13-23)21-24-14-15-27-25(18-24)16-17-35-27;1-19(2)15-23(28-26(31)33-27(3,4)5)25(30)29(17-20-9-7-6-8-10-20)18-21-11-12-24-22(16-21)13-14-32-24/h5-15,17-18,26H,16,19-20H2,1-4H3,(H,32,35);2*4-18,26H,19-21H2,1-3H3,(H,31,34);6-14,16,19,23H,15,17-18H2,1-5H3,(H,28,31)/t3*26-;23-/m1100/s1
InChIKeyFWVLLIQSLJAPLS-FCACOXORSA-N
MW1919.38 g/mol
LogP23.90
Rot. Bonds32

About tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 158165909) has the molecular formula C117H131N9O16 and a molecular weight of 1919.38 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID158165909
Molecular FormulaC117H131N9O16
Molecular Weight1919.38 g/mol
Exact Mass1917.97
IUPAC Nametert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccc2occc2c1.CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccc2occc2c1.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)Cc1ccc2occc2c1.Cc1cncc(CN(Cc2ccc3occc3c2)C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H33N3O4.2C30H32N2O4.C27H34N2O4/c1-21-14-24(18-31-17-21)20-33(19-23-10-11-27-25(15-23)12-13-36-27)28(34)26(16-22-8-6-5-7-9-22)32-29(35)37-30(2,3)4;2*1-30(2,3)36-29(34)31-26(19-22-10-6-4-7-11-22)28(33)32(20-23-12-8-5-9-13-23)21-24-14-15-27-25(18-24)16-17-35-27;1-19(2)15-23(28-26(31)33-27(3,4)5)25(30)29(17-20-9-7-6-8-10-20)18-21-11-12-24-22(16-21)13-14-32-24/h5-15,17-18,26H,16,19-20H2,1-4H3,(H,32,35);2*4-18,26H,19-21H2,1-3H3,(H,31,34);6-14,16,19,23H,15,17-18H2,1-5H3,(H,28,31)/t3*26-;23-/m1100/s1
InChIKeyFWVLLIQSLJAPLS-FCACOXORSA-N
XLogP23.90
TPSA300.01 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001919.38
LogP ≤ 523.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl acetate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123765058
(2S)-3-(1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15481925
2-methylpentan-2-yl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxopropan-2-yl]carbamate;toluene
CID 143852787
tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate
CID 155119612
N-(1-benzofuran-5-ylmethyl)-2-methylpropan-1-amine;1-(1-benzofuran-5-yl)-N-[(5-methyl-3-pyridinyl)methyl]methanamine;N-[3-[1-benzofuran-5-ylsulfonyl(2-pyridin-3-ylethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide;N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-3-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;N-[3-[3,3-dimethylbutanoyl(2-methylpropyl)amino]propyl]-N-(2-pyridin-3-ylethyl)-1-benzofuran-5-carboxamide
CID 162186185
trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 164771640
tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate
CID 145147487
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 68690827
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 58276939

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 158165909) is tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccc2occc2c1.CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccc2occc2c1.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)Cc1ccc2occc2c1.Cc1cncc(CN(Cc2ccc3occc3c2)C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is FWVLLIQSLJAPLS-FCACOXORSA-N. The full InChI is InChI=1S/C30H33N3O4.2C30H32N2O4.C27H34N2O4/c1-21-14-24(18-31-17-21)20-33(19-23-10-11-27-25(15-23)12-13-36-27)28(34)26(16-22-8-6-5-7-9-22)32-29(35)37-30(2,3)4;2*1-30(2,3)36-29(34)31-26(19-22-10-6-4-7-11-22)28(33)32(20-23-12-8-5-9-13-23)21-24-14-15-27-25(18-24)16-17-35-27;1-19(2)15-23(28-26(31)33-27(3,4)5)25(30)29(17-20-9-7-6-8-10-20)18-21-11-12-24-22(16-21)13-14-32-24/h5-15,17-18,26H,16,19-20H2,1-4H3,(H,32,35);2*4-18,26H,19-21H2,1-3H3,(H,31,34);6-14,16,19,23H,15,17-18H2,1-5H3,(H,28,31)/t3*26-;23-/m1100/s1.
What are the key properties of tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 1919.38 g/mol, XLogP of 23.90, 32 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 158165909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).