2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide

C24H32Cl2N6O3 — CID 74389002

IUPAC2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
SMILESNCCN(CCN)C(=O)CC(N)C(=O)NC(CCc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H32Cl2N6O3/c25-18-8-7-17(14-19(18)26)30-24(35)21(9-6-16-4-2-1-3-5-16)31-23(34)20(29)15-22(33)32(12-10-27)13-11-28/h1-5,7-8,14,20-21H,6,9-13,15,27-29H2,(H,30,35)(H,31,34)
InChIKeyQYMRYXFZLVQOEA-UHFFFAOYSA-N
MW523.47 g/mol
LogP1.51
Rot. Bonds13

About 2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide

2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide (PubChem CID 74389002) has the molecular formula C24H32Cl2N6O3 and a molecular weight of 523.47 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide.

Molecular Properties

Compound Name2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
PubChem CID74389002
Molecular FormulaC24H32Cl2N6O3
Molecular Weight523.47 g/mol
Exact Mass522.19
IUPAC Name2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
SMILESNCCN(CCN)C(=O)CC(N)C(=O)NC(CCc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H32Cl2N6O3/c25-18-8-7-17(14-19(18)26)30-24(35)21(9-6-16-4-2-1-3-5-16)31-23(34)20(29)15-22(33)32(12-10-27)13-11-28/h1-5,7-8,14,20-21H,6,9-13,15,27-29H2,(H,30,35)(H,31,34)
InChIKeyQYMRYXFZLVQOEA-UHFFFAOYSA-N
XLogP1.51
TPSA156.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.47
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 25127201
2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide
CID 74389112
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215753
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215756
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215754
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-oxo-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-yl]butanediamide
CID 46834357
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 91560133
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 46834360
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
CID 159382363
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
CID 158662955
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-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide?
The IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide (CID 74389002) is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide.
What is the SMILES notation for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide?
The canonical SMILES for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide is NCCN(CCN)C(=O)CC(N)C(=O)NC(CCc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide?
The InChIKey is QYMRYXFZLVQOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32Cl2N6O3/c25-18-8-7-17(14-19(18)26)30-24(35)21(9-6-16-4-2-1-3-5-16)31-23(34)20(29)15-22(33)32(12-10-27)13-11-28/h1-5,7-8,14,20-21H,6,9-13,15,27-29H2,(H,30,35)(H,31,34).
What are the key properties of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide?
2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide has a molecular weight of 523.47 g/mol, XLogP of 1.51, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide is sourced from PubChem (CID 74389002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).