1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride

C32H54ClN5O5 — CID 11549056

IUPAC1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride
SMILESCCN(CC)CCNC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C)cc1.Cl
InChIInChI=1S/C32H53N5O5.ClH/c1-9-37(10-2)16-15-33-29(39)24-11-13-25(14-12-24)30(40)35-28(19-23(7)8)32(42)36-27(18-22(5)6)31(41)34-26(20-38)17-21(3)4;/h11-14,20-23,26-28H,9-10,15-19H2,1-8H3,(H,33,39)(H,34,41)(H,35,40)(H,36,42);1H/t26-,27-,28-;/m0./s1
InChIKeyIIEFIRLKFBZVNO-JAQKLANPSA-N
MW624.27 g/mol
LogP3.59
Rot. Bonds19

About 1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride

1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride (PubChem CID 11549056) has the molecular formula C32H54ClN5O5 and a molecular weight of 624.27 g/mol. Its IUPAC name is 1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride
PubChem CID11549056
Molecular FormulaC32H54ClN5O5
Molecular Weight624.27 g/mol
Exact Mass623.38
IUPAC Name1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride
SMILESCCN(CC)CCNC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C)cc1.Cl
InChIInChI=1S/C32H53N5O5.ClH/c1-9-37(10-2)16-15-33-29(39)24-11-13-25(14-12-24)30(40)35-28(19-23(7)8)32(42)36-27(18-22(5)6)31(41)34-26(20-38)17-21(3)4;/h11-14,20-23,26-28H,9-10,15-19H2,1-8H3,(H,33,39)(H,34,41)(H,35,40)(H,36,42);1H/t26-,27-,28-;/m0./s1
InChIKeyIIEFIRLKFBZVNO-JAQKLANPSA-N
XLogP3.59
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.27
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride?
The IUPAC name of 1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride (CID 11549056) is 1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride.
What is the SMILES notation for 1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride?
The canonical SMILES for 1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride is CCN(CC)CCNC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C)cc1.Cl.
What is the InChIKey of 1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride?
The InChIKey is IIEFIRLKFBZVNO-JAQKLANPSA-N. The full InChI is InChI=1S/C32H53N5O5.ClH/c1-9-37(10-2)16-15-33-29(39)24-11-13-25(14-12-24)30(40)35-28(19-23(7)8)32(42)36-27(18-22(5)6)31(41)34-26(20-38)17-21(3)4;/h11-14,20-23,26-28H,9-10,15-19H2,1-8H3,(H,33,39)(H,34,41)(H,35,40)(H,36,42);1H/t26-,27-,28-;/m0./s1.
What are the key properties of 1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride?
1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride has a molecular weight of 624.27 g/mol, XLogP of 3.59, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride is sourced from PubChem (CID 11549056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).