2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide

C27H40N6O4 — CID 75215845

IUPAC2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
SMILESCCOc1ccc(CNC(=O)C(CCc2ccccc2)NC(=O)C(N)CC(=O)N(CCN)CCN)cc1
InChIInChI=1S/C27H40N6O4/c1-2-37-22-11-8-21(9-12-22)19-31-27(36)24(13-10-20-6-4-3-5-7-20)32-26(35)23(30)18-25(34)33(16-14-28)17-15-29/h3-9,11-12,23-24H,2,10,13-19,28-30H2,1H3,(H,31,36)(H,32,35)
InChIKeySBRGQGBHSUFEHD-UHFFFAOYSA-N
MW512.66 g/mol
LogP0.28
Rot. Bonds16

About 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide

2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide (PubChem CID 75215845) has the molecular formula C27H40N6O4 and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide.

Molecular Properties

Compound Name2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
PubChem CID75215845
Molecular FormulaC27H40N6O4
Molecular Weight512.66 g/mol
Exact Mass512.31
IUPAC Name2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
SMILESCCOc1ccc(CNC(=O)C(CCc2ccccc2)NC(=O)C(N)CC(=O)N(CCN)CCN)cc1
InChIInChI=1S/C27H40N6O4/c1-2-37-22-11-8-21(9-12-22)19-31-27(36)24(13-10-20-6-4-3-5-7-20)32-26(35)23(30)18-25(34)33(16-14-28)17-15-29/h3-9,11-12,23-24H,2,10,13-19,28-30H2,1H3,(H,31,36)(H,32,35)
InChIKeySBRGQGBHSUFEHD-UHFFFAOYSA-N
XLogP0.28
TPSA165.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide
CID 46830885
2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide
CID 74389322
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 59367109
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide
CID 59367339
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
CID 159511773
2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide
CID 143988246
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-(4-propan-2-yloxyphenyl)pentan-3-yl]butanediamide
CID 159511774
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75216109
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 59366633
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 91560133
2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(pyrazolo[1,5-a]pyridin-2-ylmethylamino)butan-2-yl]butanediamide
CID 75153761
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75153758

Frequently Asked Questions

What is the IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
The IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide (CID 75215845) is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide.
What is the SMILES notation for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
The canonical SMILES for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide is CCOc1ccc(CNC(=O)C(CCc2ccccc2)NC(=O)C(N)CC(=O)N(CCN)CCN)cc1.
What is the InChIKey of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
The InChIKey is SBRGQGBHSUFEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O4/c1-2-37-22-11-8-21(9-12-22)19-31-27(36)24(13-10-20-6-4-3-5-7-20)32-26(35)23(30)18-25(34)33(16-14-28)17-15-29/h3-9,11-12,23-24H,2,10,13-19,28-30H2,1H3,(H,31,36)(H,32,35).
What are the key properties of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide has a molecular weight of 512.66 g/mol, XLogP of 0.28, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide is sourced from PubChem (CID 75215845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).