N-[2-[[(2S)-butan-2-yl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-methylbutyl)benzamide

C35H49N3O3 — CID 98372504

About N-[2-[[(2S)-butan-2-yl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-methylbutyl)benzamide

N-[2-[[(2S)-butan-2-yl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-methylbutyl)benzamide (PubChem CID 98372504) has the molecular formula C35H49N3O3 and a molecular weight of 559.80 g/mol. Its IUPAC name is N-[2-[[(2S)-butan-2-yl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-methylbutyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-butan-2-yl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-methylbutyl)benzamide
• PubChem CID: 98372504
• Molecular Formula: C35H49N3O3
• Molecular Weight: 559.80 g/mol
• Exact Mass: 559.38
• IUPAC Name: N-[2-[[(2S)-butan-2-yl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-methylbutyl)benzamide
• SMILES: CC[C@H](C)N(Cc1cccn1Cc1cccc(OC)c1)C(=O)CN(CCC(C)C)C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C35H49N3O3/c1-9-27(4)38(24-31-13-11-20-36(31)23-28-12-10-14-32(22-28)41-8)33(39)25-37(21-19-26(2)3)34(40)29-15-17-30(18-16-29)35(5,6)7/h10-18,20,22,26-27H,9,19,21,23-25H2,1-8H3/t27-/m0/s1
• InChIKey: MHGPISBUXBFMOI-MHZLTWQESA-N
• XLogP: 7.16
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.80
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-butan-2-yl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-methylbutyl)benzamide?

The IUPAC name of N-[2-[[(2S)-butan-2-yl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-methylbutyl)benzamide (CID 98372504) is N-[2-[[(2S)-butan-2-yl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-methylbutyl)benzamide.

What is the SMILES notation for N-[2-[[(2S)-butan-2-yl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-methylbutyl)benzamide?

The canonical SMILES for N-[2-[[(2S)-butan-2-yl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-methylbutyl)benzamide is CC[C@H](C)N(Cc1cccn1Cc1cccc(OC)c1)C(=O)CN(CCC(C)C)C(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of N-[2-[[(2S)-butan-2-yl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-methylbutyl)benzamide?

The InChIKey is MHGPISBUXBFMOI-MHZLTWQESA-N. The full InChI is InChI=1S/C35H49N3O3/c1-9-27(4)38(24-31-13-11-20-36(31)23-28-12-10-14-32(22-28)41-8)33(39)25-37(21-19-26(2)3)34(40)29-15-17-30(18-16-29)35(5,6)7/h10-18,20,22,26-27H,9,19,21,23-25H2,1-8H3/t27-/m0/s1.

What are the key properties of N-[2-[[(2S)-butan-2-yl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-methylbutyl)benzamide?

N-[2-[[(2S)-butan-2-yl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-methylbutyl)benzamide has a molecular weight of 559.80 g/mol, XLogP of 7.16, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-butan-2-yl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 98372504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).