2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide

C25H34Cl2N6O3 — CID 75216109

IUPAC2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
SMILESNCCN(CCN)C(=O)CC(N)C(=O)NC(CCc1ccccc1)C(=O)NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C25H34Cl2N6O3/c26-19-7-8-20(27)18(14-19)16-31-25(36)22(9-6-17-4-2-1-3-5-17)32-24(35)21(30)15-23(34)33(12-10-28)13-11-29/h1-5,7-8,14,21-22H,6,9-13,15-16,28-30H2,(H,31,36)(H,32,35)
InChIKeyPJDNADXDJOFZNZ-UHFFFAOYSA-N
MW537.49 g/mol
LogP1.19
Rot. Bonds14

About 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide

2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide (PubChem CID 75216109) has the molecular formula C25H34Cl2N6O3 and a molecular weight of 537.49 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide.

Molecular Properties

Compound Name2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
PubChem CID75216109
Molecular FormulaC25H34Cl2N6O3
Molecular Weight537.49 g/mol
Exact Mass536.21
IUPAC Name2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
SMILESNCCN(CCN)C(=O)CC(N)C(=O)NC(CCc1ccccc1)C(=O)NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C25H34Cl2N6O3/c26-19-7-8-20(27)18(14-19)16-31-25(36)22(9-6-17-4-2-1-3-5-17)32-24(35)21(30)15-23(34)33(12-10-28)13-11-29/h1-5,7-8,14,21-22H,6,9-13,15-16,28-30H2,(H,31,36)(H,32,35)
InChIKeyPJDNADXDJOFZNZ-UHFFFAOYSA-N
XLogP1.19
TPSA156.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 74389002
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-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75153758
(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
(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
2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide
CID 74389322
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215845
(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
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
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide
CID 59367339
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215754
(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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
The IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide (CID 75216109) is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide.
What is the SMILES notation for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
The canonical SMILES for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide is NCCN(CCN)C(=O)CC(N)C(=O)NC(CCc1ccccc1)C(=O)NCc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
The InChIKey is PJDNADXDJOFZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl2N6O3/c26-19-7-8-20(27)18(14-19)16-31-25(36)22(9-6-17-4-2-1-3-5-17)32-24(35)21(30)15-23(34)33(12-10-28)13-11-29/h1-5,7-8,14,21-22H,6,9-13,15-16,28-30H2,(H,31,36)(H,32,35).
What are the key properties of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide has a molecular weight of 537.49 g/mol, XLogP of 1.19, 14 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-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide is sourced from PubChem (CID 75216109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).