1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid

C37H50N4O6 — CID 172838832

IUPAC1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1ccc2cc(C(=O)O)oc2c1.NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
InChIInChI=1S/C27H42N4O3.C10H8O3/c28-27(12-4-5-13-27)26(33)30-24(18-21-6-2-1-3-7-21)25(32)29-19-22-8-14-31(15-9-22)20-23-10-16-34-17-11-23;1-6-2-3-7-5-9(10(11)12)13-8(7)4-6/h1-3,6-7,22-24H,4-5,8-20,28H2,(H,29,32)(H,30,33);2-5H,1H3,(H,11,12)/t24-;/m1./s1
InChIKeyWNEWRALQDNVLJI-GJFSDDNBSA-N
MW646.83 g/mol
LogP4.68
Rot. Bonds10

About 1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid

1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 172838832) has the molecular formula C37H50N4O6 and a molecular weight of 646.83 g/mol. Its IUPAC name is 1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid
PubChem CID172838832
Molecular FormulaC37H50N4O6
Molecular Weight646.83 g/mol
Exact Mass646.37
IUPAC Name1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1ccc2cc(C(=O)O)oc2c1.NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
InChIInChI=1S/C27H42N4O3.C10H8O3/c28-27(12-4-5-13-27)26(33)30-24(18-21-6-2-1-3-7-21)25(32)29-19-22-8-14-31(15-9-22)20-23-10-16-34-17-11-23;1-6-2-3-7-5-9(10(11)12)13-8(7)4-6/h1-3,6-7,22-24H,4-5,8-20,28H2,(H,29,32)(H,30,33);2-5H,1H3,(H,11,12)/t24-;/m1./s1
InChIKeyWNEWRALQDNVLJI-GJFSDDNBSA-N
XLogP4.68
TPSA147.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.83
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
CID 44577903
6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46224478
1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
CID 44577899
1-amino-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 161168424
5-chloro-N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide
CID 90960247
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(oxan-4-ylmethyl)-3-phenylpropanamide
CID 91639581
2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid
CID 115294488
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046
N-[1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 42821216
1-amino-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide
CID 63706981
N-[1-[[(2R)-1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23626569
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid (CID 172838832) is 1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid is Cc1ccc2cc(C(=O)O)oc2c1.NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1.
What is the InChIKey of 1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is WNEWRALQDNVLJI-GJFSDDNBSA-N. The full InChI is InChI=1S/C27H42N4O3.C10H8O3/c28-27(12-4-5-13-27)26(33)30-24(18-21-6-2-1-3-7-21)25(32)29-19-22-8-14-31(15-9-22)20-23-10-16-34-17-11-23;1-6-2-3-7-5-9(10(11)12)13-8(7)4-6/h1-3,6-7,22-24H,4-5,8-20,28H2,(H,29,32)(H,30,33);2-5H,1H3,(H,11,12)/t24-;/m1./s1.
What are the key properties of 1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid?
1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 646.83 g/mol, XLogP of 4.68, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 172838832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).