tert-butyl N-[1-[[(2R)-1-[[1-[3-(4-methoxyphenyl)propyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C34H46N4O5 — CID 153179489

About tert-butyl N-[1-[[(2R)-1-[[1-[3-(4-methoxyphenyl)propyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[(2R)-1-[[1-[3-(4-methoxyphenyl)propyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 153179489) has the molecular formula C34H46N4O5 and a molecular weight of 590.77 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-[[1-[3-(4-methoxyphenyl)propyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2R)-1-[[1-[3-(4-methoxyphenyl)propyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 153179489
• Molecular Formula: C34H46N4O5
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.35
• IUPAC Name: tert-butyl N-[1-[[(2R)-1-[[1-[3-(4-methoxyphenyl)propyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(CCCn2ccc(NC(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c2)cc1
• InChI: InChI=1S/C34H46N4O5/c1-33(2,3)43-32(41)37-34(4,5)31(40)36-29(16-10-14-25-12-8-7-9-13-25)30(39)35-27-21-23-38(24-27)22-11-15-26-17-19-28(42-6)20-18-26/h7-9,12-13,17-21,23-24,29H,10-11,14-16,22H2,1-6H3,(H,35,39)(H,36,40)(H,37,41)/t29-/m1/s1
• InChIKey: WFWJYNNWSTXVBX-GDLZYMKVSA-N
• XLogP: 5.88
• TPSA: 110.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-1-[[1-[3-(4-methoxyphenyl)propyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(2R)-1-[[1-[3-(4-methoxyphenyl)propyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 153179489) is tert-butyl N-[1-[[(2R)-1-[[1-[3-(4-methoxyphenyl)propyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(2R)-1-[[1-[3-(4-methoxyphenyl)propyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(2R)-1-[[1-[3-(4-methoxyphenyl)propyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is COc1ccc(CCCn2ccc(NC(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c2)cc1.

What is the InChIKey of tert-butyl N-[1-[[(2R)-1-[[1-[3-(4-methoxyphenyl)propyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is WFWJYNNWSTXVBX-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H46N4O5/c1-33(2,3)43-32(41)37-34(4,5)31(40)36-29(16-10-14-25-12-8-7-9-13-25)30(39)35-27-21-23-38(24-27)22-11-15-26-17-19-28(42-6)20-18-26/h7-9,12-13,17-21,23-24,29H,10-11,14-16,22H2,1-6H3,(H,35,39)(H,36,40)(H,37,41)/t29-/m1/s1.

What are the key properties of tert-butyl N-[1-[[(2R)-1-[[1-[3-(4-methoxyphenyl)propyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[(2R)-1-[[1-[3-(4-methoxyphenyl)propyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 590.77 g/mol, XLogP of 5.88, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(2R)-1-[[1-[3-(4-methoxyphenyl)propyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 153179489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).