3-N-benzyl-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]ethyl]-5-[methyl(piperidin-1-ylsulfanyl)amino]benzene-1,3-dicarboxamide

C30H42N6O3S — CID 143406146

IUPAC3-N-benzyl-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]ethyl]-5-[methyl(piperidin-1-ylsulfanyl)amino]benzene-1,3-dicarboxamide
SMILESC[C@H](NCCNC(=O)c1cc(C(=O)NCc2ccccc2)cc(N(C)SN2CCCCC2)c1)C(=O)NCC1CC1
InChIInChI=1S/C30H42N6O3S/c1-22(28(37)33-21-24-11-12-24)31-13-14-32-29(38)25-17-26(30(39)34-20-23-9-5-3-6-10-23)19-27(18-25)35(2)40-36-15-7-4-8-16-36/h3,5-6,9-10,17-19,22,24,31H,4,7-8,11-16,20-21H2,1-2H3,(H,32,38)(H,33,37)(H,34,39)/t22-/m0/s1
InChIKeyXUWIITKCQJZZBX-QFIPXVFZSA-N
MW566.77 g/mol
LogP3.34
Rot. Bonds14

About 3-N-benzyl-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]ethyl]-5-[methyl(piperidin-1-ylsulfanyl)amino]benzene-1,3-dicarboxamide

3-N-benzyl-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]ethyl]-5-[methyl(piperidin-1-ylsulfanyl)amino]benzene-1,3-dicarboxamide (PubChem CID 143406146) has the molecular formula C30H42N6O3S and a molecular weight of 566.77 g/mol. Its IUPAC name is 3-N-benzyl-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]ethyl]-5-[methyl(piperidin-1-ylsulfanyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-benzyl-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]ethyl]-5-[methyl(piperidin-1-ylsulfanyl)amino]benzene-1,3-dicarboxamide
PubChem CID143406146
Molecular FormulaC30H42N6O3S
Molecular Weight566.77 g/mol
Exact Mass566.30
IUPAC Name3-N-benzyl-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]ethyl]-5-[methyl(piperidin-1-ylsulfanyl)amino]benzene-1,3-dicarboxamide
SMILESC[C@H](NCCNC(=O)c1cc(C(=O)NCc2ccccc2)cc(N(C)SN2CCCCC2)c1)C(=O)NCC1CC1
InChIInChI=1S/C30H42N6O3S/c1-22(28(37)33-21-24-11-12-24)31-13-14-32-29(38)25-17-26(30(39)34-20-23-9-5-3-6-10-23)19-27(18-25)35(2)40-36-15-7-4-8-16-36/h3,5-6,9-10,17-19,22,24,31H,4,7-8,11-16,20-21H2,1-2H3,(H,32,38)(H,33,37)(H,34,39)/t22-/m0/s1
InChIKeyXUWIITKCQJZZBX-QFIPXVFZSA-N
XLogP3.34
TPSA105.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.77
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]ethyl]-5-[methyl(piperidin-1-ylsulfanyl)amino]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-benzyl-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]ethyl]-5-[methyl(piperidin-1-ylsulfanyl)amino]benzene-1,3-dicarboxamide (CID 143406146) is 3-N-benzyl-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]ethyl]-5-[methyl(piperidin-1-ylsulfanyl)amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-benzyl-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]ethyl]-5-[methyl(piperidin-1-ylsulfanyl)amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-benzyl-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]ethyl]-5-[methyl(piperidin-1-ylsulfanyl)amino]benzene-1,3-dicarboxamide is C[C@H](NCCNC(=O)c1cc(C(=O)NCc2ccccc2)cc(N(C)SN2CCCCC2)c1)C(=O)NCC1CC1.
What is the InChIKey of 3-N-benzyl-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]ethyl]-5-[methyl(piperidin-1-ylsulfanyl)amino]benzene-1,3-dicarboxamide?
The InChIKey is XUWIITKCQJZZBX-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H42N6O3S/c1-22(28(37)33-21-24-11-12-24)31-13-14-32-29(38)25-17-26(30(39)34-20-23-9-5-3-6-10-23)19-27(18-25)35(2)40-36-15-7-4-8-16-36/h3,5-6,9-10,17-19,22,24,31H,4,7-8,11-16,20-21H2,1-2H3,(H,32,38)(H,33,37)(H,34,39)/t22-/m0/s1.
What are the key properties of 3-N-benzyl-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]ethyl]-5-[methyl(piperidin-1-ylsulfanyl)amino]benzene-1,3-dicarboxamide?
3-N-benzyl-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]ethyl]-5-[methyl(piperidin-1-ylsulfanyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 566.77 g/mol, XLogP of 3.34, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]ethyl]-5-[methyl(piperidin-1-ylsulfanyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 143406146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).