2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate

C40H49N3O5 — CID 10283083

IUPAC2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate
SMILESCCCCOc1cc(C(=O)OCCN(CC)CC)ccc1NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NCc1ccccc1
InChIInChI=1S/C40H49N3O5/c1-4-7-25-46-38-28-34(40(45)47-26-24-43(5-2)6-3)20-23-36(38)42-39(44)37(41-29-32-14-10-8-11-15-32)27-31-18-21-35(22-19-31)48-30-33-16-12-9-13-17-33/h8-23,28,37,41H,4-7,24-27,29-30H2,1-3H3,(H,42,44)/t37-/m1/s1
InChIKeyMYUNAAKMJHEORE-DIPNUNPCSA-N
MW651.85 g/mol
LogP7.28
Rot. Bonds20

About 2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate

2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate (PubChem CID 10283083) has the molecular formula C40H49N3O5 and a molecular weight of 651.85 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate
PubChem CID10283083
Molecular FormulaC40H49N3O5
Molecular Weight651.85 g/mol
Exact Mass651.37
IUPAC Name2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate
SMILESCCCCOc1cc(C(=O)OCCN(CC)CC)ccc1NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NCc1ccccc1
InChIInChI=1S/C40H49N3O5/c1-4-7-25-46-38-28-34(40(45)47-26-24-43(5-2)6-3)20-23-36(38)42-39(44)37(41-29-32-14-10-8-11-15-32)27-31-18-21-35(22-19-31)48-30-33-16-12-9-13-17-33/h8-23,28,37,41H,4-7,24-27,29-30H2,1-3H3,(H,42,44)/t37-/m1/s1
InChIKeyMYUNAAKMJHEORE-DIPNUNPCSA-N
XLogP7.28
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.85
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate
CID 21035562
2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate
CID 10188384
2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate
CID 142099691
2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate
CID 142099681
tert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate
CID 142099696
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483
N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(phenoxymethyl)benzamide
CID 55528750
2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate
CID 23423702
2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate
CID 177300575
N-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide
CID 18352019
1-N,1-N-diethyl-4-N-[(4-phenylmethoxyphenyl)methyl]pentane-1,4-diamine
CID 3653274
(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796489

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate (CID 10283083) is 2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate is CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NCc1ccccc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate?
The InChIKey is MYUNAAKMJHEORE-DIPNUNPCSA-N. The full InChI is InChI=1S/C40H49N3O5/c1-4-7-25-46-38-28-34(40(45)47-26-24-43(5-2)6-3)20-23-36(38)42-39(44)37(41-29-32-14-10-8-11-15-32)27-31-18-21-35(22-19-31)48-30-33-16-12-9-13-17-33/h8-23,28,37,41H,4-7,24-27,29-30H2,1-3H3,(H,42,44)/t37-/m1/s1.
What are the key properties of 2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate?
2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate has a molecular weight of 651.85 g/mol, XLogP of 7.28, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate is sourced from PubChem (CID 10283083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).