5-(2-cyanophenyl)-3-N-methyl-1-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-propylbenzene-1,3-dicarboxamide

C35H43N5O3 — CID 11157502

About 5-(2-cyanophenyl)-3-N-methyl-1-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-propylbenzene-1,3-dicarboxamide

5-(2-cyanophenyl)-3-N-methyl-1-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-propylbenzene-1,3-dicarboxamide (PubChem CID 11157502) has the molecular formula C35H43N5O3 and a molecular weight of 581.76 g/mol. Its IUPAC name is 5-(2-cyanophenyl)-3-N-methyl-1-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-propylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(2-cyanophenyl)-3-N-methyl-1-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-propylbenzene-1,3-dicarboxamide
• PubChem CID: 11157502
• Molecular Formula: C35H43N5O3
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.34
• IUPAC Name: 5-(2-cyanophenyl)-3-N-methyl-1-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-propylbenzene-1,3-dicarboxamide
• SMILES: CCCN(C)C(=O)c1cc(C(=O)N[C@H](CN[C@@H](C)C(=O)NCC(C)C)Cc2ccccc2)cc(-c2ccccc2C#N)c1
• InChI: InChI=1S/C35H43N5O3/c1-6-16-40(5)35(43)30-19-28(32-15-11-10-14-27(32)21-36)18-29(20-30)34(42)39-31(17-26-12-8-7-9-13-26)23-37-25(4)33(41)38-22-24(2)3/h7-15,18-20,24-25,31,37H,6,16-17,22-23H2,1-5H3,(H,38,41)(H,39,42)/t25-,31-/m0/s1
• InChIKey: QJJPQDRJAOEATG-FKAPRUDGSA-N
• XLogP: 4.80
• TPSA: 114.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanophenyl)-3-N-methyl-1-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-propylbenzene-1,3-dicarboxamide?

The IUPAC name of 5-(2-cyanophenyl)-3-N-methyl-1-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-propylbenzene-1,3-dicarboxamide (CID 11157502) is 5-(2-cyanophenyl)-3-N-methyl-1-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-propylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-(2-cyanophenyl)-3-N-methyl-1-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-propylbenzene-1,3-dicarboxamide?

The canonical SMILES for 5-(2-cyanophenyl)-3-N-methyl-1-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-propylbenzene-1,3-dicarboxamide is CCCN(C)C(=O)c1cc(C(=O)N[C@H](CN[C@@H](C)C(=O)NCC(C)C)Cc2ccccc2)cc(-c2ccccc2C#N)c1.

What is the InChIKey of 5-(2-cyanophenyl)-3-N-methyl-1-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-propylbenzene-1,3-dicarboxamide?

The InChIKey is QJJPQDRJAOEATG-FKAPRUDGSA-N. The full InChI is InChI=1S/C35H43N5O3/c1-6-16-40(5)35(43)30-19-28(32-15-11-10-14-27(32)21-36)18-29(20-30)34(42)39-31(17-26-12-8-7-9-13-26)23-37-25(4)33(41)38-22-24(2)3/h7-15,18-20,24-25,31,37H,6,16-17,22-23H2,1-5H3,(H,38,41)(H,39,42)/t25-,31-/m0/s1.

What are the key properties of 5-(2-cyanophenyl)-3-N-methyl-1-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-propylbenzene-1,3-dicarboxamide?

5-(2-cyanophenyl)-3-N-methyl-1-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-propylbenzene-1,3-dicarboxamide has a molecular weight of 581.76 g/mol, XLogP of 4.80, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyanophenyl)-3-N-methyl-1-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-propylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 11157502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).