1-N-[(5-cyclopropyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

C36H52N8O6S — CID 70948821

About 1-N-[(5-cyclopropyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

1-N-[(5-cyclopropyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (PubChem CID 70948821) has the molecular formula C36H52N8O6S and a molecular weight of 724.93 g/mol. Its IUPAC name is 1-N-[(5-cyclopropyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(5-cyclopropyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
• PubChem CID: 70948821
• Molecular Formula: C36H52N8O6S
• Molecular Weight: 724.93 g/mol
• Exact Mass: 724.37
• IUPAC Name: 1-N-[(5-cyclopropyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
• SMILES: CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)NCC2=NNC(C3CC3)C2)cc(N(C)S(C)(=O)=O)c1)C(C)C
• InChI: InChI=1S/C36H52N8O6S/c1-7-37-36(48)32(22(2)3)41-33(45)23(4)38-20-28(15-24-11-9-8-10-12-24)40-35(47)27-16-26(17-30(18-27)44(5)51(6,49)50)34(46)39-21-29-19-31(43-42-29)25-13-14-25/h8-12,16-18,22-23,25,28,31-32,38,43H,7,13-15,19-21H2,1-6H3,(H,37,48)(H,39,46)(H,40,47)(H,41,45)/t23-,28-,31?,32-/m0/s1
• InChIKey: JLIYRKARBUFIGJ-QAHJIBPMSA-N
• XLogP: 1.54
• TPSA: 190.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.93
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-cyclopropyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(5-cyclopropyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (CID 70948821) is 1-N-[(5-cyclopropyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(5-cyclopropyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(5-cyclopropyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)NCC2=NNC(C3CC3)C2)cc(N(C)S(C)(=O)=O)c1)C(C)C.

What is the InChIKey of 1-N-[(5-cyclopropyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The InChIKey is JLIYRKARBUFIGJ-QAHJIBPMSA-N. The full InChI is InChI=1S/C36H52N8O6S/c1-7-37-36(48)32(22(2)3)41-33(45)23(4)38-20-28(15-24-11-9-8-10-12-24)40-35(47)27-16-26(17-30(18-27)44(5)51(6,49)50)34(46)39-21-29-19-31(43-42-29)25-13-14-25/h8-12,16-18,22-23,25,28,31-32,38,43H,7,13-15,19-21H2,1-6H3,(H,37,48)(H,39,46)(H,40,47)(H,41,45)/t23-,28-,31?,32-/m0/s1.

What are the key properties of 1-N-[(5-cyclopropyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

1-N-[(5-cyclopropyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 724.93 g/mol, XLogP of 1.54, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(5-cyclopropyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 70948821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).