(2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide

C28H34N4O3 — CID 11720409

IUPAC(2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide
SMILESNCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H34N4O3/c29-15-17-35-18-16-31-28(34)26(19-22-7-3-1-4-8-22)32-27(33)21-30-20-23-11-13-25(14-12-23)24-9-5-2-6-10-24/h1-14,26,30H,15-21,29H2,(H,31,34)(H,32,33)/t26-/m0/s1
InChIKeyAPUBGJLYDMGSJR-SANMLTNESA-N
MW474.61 g/mol
LogP2.26
Rot. Bonds14

About (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide

(2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide (PubChem CID 11720409) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide
PubChem CID11720409
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name(2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide
SMILESNCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H34N4O3/c29-15-17-35-18-16-31-28(34)26(19-22-7-3-1-4-8-22)32-27(33)21-30-20-23-11-13-25(14-12-23)24-9-5-2-6-10-24/h1-14,26,30H,15-21,29H2,(H,31,34)(H,32,33)/t26-/m0/s1
InChIKeyAPUBGJLYDMGSJR-SANMLTNESA-N
XLogP2.26
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-[(4-phenylphenyl)methylamino]butanamide;hydrochloride
CID 11548353
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
(2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]propanoylamino]propanamide;hydrochloride
CID 11663236
methyl (2R)-2-[[2-(benzylamino)acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 69416606
2-acetamido-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[4-(2-oxopropanoyl)phenyl]propanamide
CID 170967389
2-[4-[2-[[1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 102495502
1-[2-(2-aminoethoxy)ethyl]-3-benzylurea
CID 107654533
2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide
CID 118448803
(2R)-2-[[2-(2-aminoethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 104902054
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenyl-2-[[2-[[(2R)-2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanamide
CID 10031321
2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide
CID 143447702
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide (CID 11720409) is (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide is NCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide?
The InChIKey is APUBGJLYDMGSJR-SANMLTNESA-N. The full InChI is InChI=1S/C28H34N4O3/c29-15-17-35-18-16-31-28(34)26(19-22-7-3-1-4-8-22)32-27(33)21-30-20-23-11-13-25(14-12-23)24-9-5-2-6-10-24/h1-14,26,30H,15-21,29H2,(H,31,34)(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide?
(2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide has a molecular weight of 474.61 g/mol, XLogP of 2.26, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide is sourced from PubChem (CID 11720409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).