2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide

C24H35N7O4 — CID 91560133

IUPAC2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide
SMILESCOc1ccc(NC(=O)C(CCc2ccccc2)NC(=O)C(N)CC(=O)N(CCN)CCN)cn1
InChIInChI=1S/C24H35N7O4/c1-35-21-10-8-18(16-28-21)29-24(34)20(9-7-17-5-3-2-4-6-17)30-23(33)19(27)15-22(32)31(13-11-25)14-12-26/h2-6,8,10,16,19-20H,7,9,11-15,25-27H2,1H3,(H,29,34)(H,30,33)
InChIKeyVBLQZUHBRZNHGD-UHFFFAOYSA-N
MW485.59 g/mol
LogP-0.39
Rot. Bonds14

About 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide

2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide (PubChem CID 91560133) has the molecular formula C24H35N7O4 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide.

Molecular Properties

Compound Name2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide
PubChem CID91560133
Molecular FormulaC24H35N7O4
Molecular Weight485.59 g/mol
Exact Mass485.28
IUPAC Name2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide
SMILESCOc1ccc(NC(=O)C(CCc2ccccc2)NC(=O)C(N)CC(=O)N(CCN)CCN)cn1
InChIInChI=1S/C24H35N7O4/c1-35-21-10-8-18(16-28-21)29-24(34)20(9-7-17-5-3-2-4-6-17)30-23(33)19(27)15-22(32)31(13-11-25)14-12-26/h2-6,8,10,16,19-20H,7,9,11-15,25-27H2,1H3,(H,29,34)(H,30,33)
InChIKeyVBLQZUHBRZNHGD-UHFFFAOYSA-N
XLogP-0.39
TPSA178.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 5-0.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 74389002
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215753
(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-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215756
(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
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-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
CID 159511773
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-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide
CID 74389112
(2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
CID 46221696

Frequently Asked Questions

What is the IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
The IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide (CID 91560133) is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide.
What is the SMILES notation for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
The canonical SMILES for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide is COc1ccc(NC(=O)C(CCc2ccccc2)NC(=O)C(N)CC(=O)N(CCN)CCN)cn1.
What is the InChIKey of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
The InChIKey is VBLQZUHBRZNHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O4/c1-35-21-10-8-18(16-28-21)29-24(34)20(9-7-17-5-3-2-4-6-17)30-23(33)19(27)15-22(32)31(13-11-25)14-12-26/h2-6,8,10,16,19-20H,7,9,11-15,25-27H2,1H3,(H,29,34)(H,30,33).
What are the key properties of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide has a molecular weight of 485.59 g/mol, XLogP of -0.39, 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-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide is sourced from PubChem (CID 91560133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).