tert-butyl 2-[amino-[(2S)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-phenylpropyl]amino]acetate

C27H41N5O2 — CID 145164095

IUPACtert-butyl 2-[amino-[(2S)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-phenylpropyl]amino]acetate
SMILESCN1CCN(c2ccc(CN[C@@H](Cc3ccccc3)CN(N)CC(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C27H41N5O2/c1-27(2,3)34-26(33)21-32(28)20-24(18-22-8-6-5-7-9-22)29-19-23-10-12-25(13-11-23)31-16-14-30(4)15-17-31/h5-13,24,29H,14-21,28H2,1-4H3/t24-/m0/s1
InChIKeyQBJWTNOLBGUMEJ-DEOSSOPVSA-N
MW467.66 g/mol
LogP2.66
Rot. Bonds10

About tert-butyl 2-[amino-[(2S)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-phenylpropyl]amino]acetate

tert-butyl 2-[amino-[(2S)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-phenylpropyl]amino]acetate (PubChem CID 145164095) has the molecular formula C27H41N5O2 and a molecular weight of 467.66 g/mol. Its IUPAC name is tert-butyl 2-[amino-[(2S)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-phenylpropyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[amino-[(2S)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-phenylpropyl]amino]acetate
PubChem CID145164095
Molecular FormulaC27H41N5O2
Molecular Weight467.66 g/mol
Exact Mass467.33
IUPAC Nametert-butyl 2-[amino-[(2S)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-phenylpropyl]amino]acetate
SMILESCN1CCN(c2ccc(CN[C@@H](Cc3ccccc3)CN(N)CC(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C27H41N5O2/c1-27(2,3)34-26(33)21-32(28)20-24(18-22-8-6-5-7-9-22)29-19-23-10-12-25(13-11-23)31-16-14-30(4)15-17-31/h5-13,24,29H,14-21,28H2,1-4H3/t24-/m0/s1
InChIKeyQBJWTNOLBGUMEJ-DEOSSOPVSA-N
XLogP2.66
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate
CID 70255945
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N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43280408
(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide
CID 97267616
[4-(4-methylpiperazin-1-yl)phenyl]methylhydrazine
CID 126609483
(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide
CID 95118203
tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 45101145
tert-butyl (2S,3R,6S)-2-[[(2S)-1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-3,6-dimethylpiperidine-1-carboxylate
CID 89472112
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate
CID 174641215
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
N-benzyl-4-(4-bromophenyl)piperazine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[amino-[(2S)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-phenylpropyl]amino]acetate?
The IUPAC name of tert-butyl 2-[amino-[(2S)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-phenylpropyl]amino]acetate (CID 145164095) is tert-butyl 2-[amino-[(2S)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-phenylpropyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[amino-[(2S)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-phenylpropyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[amino-[(2S)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-phenylpropyl]amino]acetate is CN1CCN(c2ccc(CN[C@@H](Cc3ccccc3)CN(N)CC(=O)OC(C)(C)C)cc2)CC1.
What is the InChIKey of tert-butyl 2-[amino-[(2S)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-phenylpropyl]amino]acetate?
The InChIKey is QBJWTNOLBGUMEJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H41N5O2/c1-27(2,3)34-26(33)21-32(28)20-24(18-22-8-6-5-7-9-22)29-19-23-10-12-25(13-11-23)31-16-14-30(4)15-17-31/h5-13,24,29H,14-21,28H2,1-4H3/t24-/m0/s1.
What are the key properties of tert-butyl 2-[amino-[(2S)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-phenylpropyl]amino]acetate?
tert-butyl 2-[amino-[(2S)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-phenylpropyl]amino]acetate has a molecular weight of 467.66 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[amino-[(2S)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-phenylpropyl]amino]acetate is sourced from PubChem (CID 145164095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).