1-N,4-N-bis[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]benzene-1,4-dicarboxamide

C58H84N10O8 — CID 89323355

About 1-N,4-N-bis[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]benzene-1,4-dicarboxamide (PubChem CID 89323355) has the molecular formula C58H84N10O8 and a molecular weight of 1049.37 g/mol. Its IUPAC name is 1-N,4-N-bis[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,4-N-bis[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]benzene-1,4-dicarboxamide
• PubChem CID: 89323355
• Molecular Formula: C58H84N10O8
• Molecular Weight: 1049.37 g/mol
• Exact Mass: 1048.65
• IUPAC Name: 1-N,4-N-bis[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]benzene-1,4-dicarboxamide
• SMILES: C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@@H](C)NC(=O)c1ccc(C(=O)N[C@H](C)C(=O)N(CCc2ccccc2)C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)(C)C)cc1)C(C)(C)C
• InChI: InChI=1S/C58H84N10O8/c1-37(59)49(69)63-47(57(5,6)7)55(75)67-31-17-23-45(67)35-65(33-29-41-19-13-11-14-20-41)53(73)39(3)61-51(71)43-25-27-44(28-26-43)52(72)62-40(4)54(74)66(34-30-42-21-15-12-16-22-42)36-46-24-18-32-68(46)56(76)48(58(8,9)10)64-50(70)38(2)60/h11-16,19-22,25-28,37-40,45-48H,17-18,23-24,29-36,59-60H2,1-10H3,(H,61,71)(H,62,72)(H,63,69)(H,64,70)/t37-,38-,39+,40+,45-,46-,47+,48+/m0/s1
• InChIKey: PTZOOSCENSBEJE-ZMSQGFNCSA-N
• XLogP: 3.80
• TPSA: 249.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.37
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N,4-N-bis[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]benzene-1,4-dicarboxamide (CID 89323355) is 1-N,4-N-bis[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N,4-N-bis[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N,4-N-bis[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]benzene-1,4-dicarboxamide is C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@@H](C)NC(=O)c1ccc(C(=O)N[C@H](C)C(=O)N(CCc2ccccc2)C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)(C)C)cc1)C(C)(C)C.

What is the InChIKey of 1-N,4-N-bis[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]benzene-1,4-dicarboxamide?

The InChIKey is PTZOOSCENSBEJE-ZMSQGFNCSA-N. The full InChI is InChI=1S/C58H84N10O8/c1-37(59)49(69)63-47(57(5,6)7)55(75)67-31-17-23-45(67)35-65(33-29-41-19-13-11-14-20-41)53(73)39(3)61-51(71)43-25-27-44(28-26-43)52(72)62-40(4)54(74)66(34-30-42-21-15-12-16-22-42)36-46-24-18-32-68(46)56(76)48(58(8,9)10)64-50(70)38(2)60/h11-16,19-22,25-28,37-40,45-48H,17-18,23-24,29-36,59-60H2,1-10H3,(H,61,71)(H,62,72)(H,63,69)(H,64,70)/t37-,38-,39+,40+,45-,46-,47+,48+/m0/s1.

What are the key properties of 1-N,4-N-bis[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]benzene-1,4-dicarboxamide?

1-N,4-N-bis[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 1049.37 g/mol, XLogP of 3.80, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 89323355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).