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

C28H39ClN6O5 — CID 75153758

IUPAC2-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
SMILESNCCN(CCN)C(=O)CC(N)C(=O)NC(CCc1ccccc1)C(=O)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C28H39ClN6O5/c29-21-15-20(16-24-26(21)40-14-4-13-39-24)18-33-28(38)23(8-7-19-5-2-1-3-6-19)34-27(37)22(32)17-25(36)35(11-9-30)12-10-31/h1-3,5-6,15-16,22-23H,4,7-14,17-18,30-32H2,(H,33,38)(H,34,37)
InChIKeyLEIDOSOWYOKYQM-UHFFFAOYSA-N
MW575.11 g/mol
LogP0.70
Rot. Bonds14

About 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

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 (PubChem CID 75153758) has the molecular formula C28H39ClN6O5 and a molecular weight of 575.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID75153758
Molecular FormulaC28H39ClN6O5
Molecular Weight575.11 g/mol
Exact Mass574.27
IUPAC Name2-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
SMILESNCCN(CCN)C(=O)CC(N)C(=O)NC(CCc1ccccc1)C(=O)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C28H39ClN6O5/c29-21-15-20(16-24-26(21)40-14-4-13-39-24)18-33-28(38)23(8-7-19-5-2-1-3-6-19)34-27(37)22(32)17-25(36)35(11-9-30)12-10-31/h1-3,5-6,15-16,22-23H,4,7-14,17-18,30-32H2,(H,33,38)(H,34,37)
InChIKeyLEIDOSOWYOKYQM-UHFFFAOYSA-N
XLogP0.70
TPSA175.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.11
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75216109
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-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide
CID 46830885
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide
CID 157352626
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215845
2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 74389002
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide
CID 59367339
N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 31739473
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-[(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-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 25127201

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCN(CCN)C(=O)CC(N)C(=O)NC(CCc1ccccc1)C(=O)NCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 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?
The InChIKey is LEIDOSOWYOKYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN6O5/c29-21-15-20(16-24-26(21)40-14-4-13-39-24)18-33-28(38)23(8-7-19-5-2-1-3-6-19)34-27(37)22(32)17-25(36)35(11-9-30)12-10-31/h1-3,5-6,15-16,22-23H,4,7-14,17-18,30-32H2,(H,33,38)(H,34,37).
What are the key properties of 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?
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 has a molecular weight of 575.11 g/mol, XLogP of 0.70, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75153758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).