1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide

C32H39N5O3 — CID 90195721

IUPAC1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide
SMILESNCCNC(=O)c1cccc(C(=O)N[C@@H](CCCCN[C@@H]2C[C@H]2c2ccccc2)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C32H39N5O3/c33-17-19-35-30(38)25-14-9-15-26(20-25)31(39)37-28(32(40)36-22-23-10-3-1-4-11-23)16-7-8-18-34-29-21-27(29)24-12-5-2-6-13-24/h1-6,9-15,20,27-29,34H,7-8,16-19,21-22,33H2,(H,35,38)(H,36,40)(H,37,39)/t27-,28-,29+/m0/s1
InChIKeyIREIHZCQUXIQGC-YTCPBCGMSA-N
MW541.70 g/mol
LogP3.11
Rot. Bonds15

About 1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide

1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide (PubChem CID 90195721) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is 1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide
PubChem CID90195721
Molecular FormulaC32H39N5O3
Molecular Weight541.70 g/mol
Exact Mass541.31
IUPAC Name1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide
SMILESNCCNC(=O)c1cccc(C(=O)N[C@@H](CCCCN[C@@H]2C[C@H]2c2ccccc2)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C32H39N5O3/c33-17-19-35-30(38)25-14-9-15-26(20-25)31(39)37-28(32(40)36-22-23-10-3-1-4-11-23)16-7-8-18-34-29-21-27(29)24-12-5-2-6-13-24/h1-6,9-15,20,27-29,34H,7-8,16-19,21-22,33H2,(H,35,38)(H,36,40)(H,37,39)/t27-,28-,29+/m0/s1
InChIKeyIREIHZCQUXIQGC-YTCPBCGMSA-N
XLogP3.11
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
CID 118411687
N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 118411675
N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
CID 118411699
2-amino-N-benzyl-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide
CID 74538696
tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate
CID 118411594
tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate
CID 118899217
2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride
CID 118411668
2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride
CID 118411559
2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide
CID 118411694
N-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide
CID 118423036
N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide
CID 147698647
N-benzyl-4-[2-(2-phenylethylamino)cyclopropyl]benzamide
CID 118304730

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide (CID 90195721) is 1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide is NCCNC(=O)c1cccc(C(=O)N[C@@H](CCCCN[C@@H]2C[C@H]2c2ccccc2)C(=O)NCc2ccccc2)c1.
What is the InChIKey of 1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide?
The InChIKey is IREIHZCQUXIQGC-YTCPBCGMSA-N. The full InChI is InChI=1S/C32H39N5O3/c33-17-19-35-30(38)25-14-9-15-26(20-25)31(39)37-28(32(40)36-22-23-10-3-1-4-11-23)16-7-8-18-34-29-21-27(29)24-12-5-2-6-13-24/h1-6,9-15,20,27-29,34H,7-8,16-19,21-22,33H2,(H,35,38)(H,36,40)(H,37,39)/t27-,28-,29+/m0/s1.
What are the key properties of 1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide?
1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 541.70 g/mol, XLogP of 3.11, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 90195721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).