N-[1-[[1-[[(2S)-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid

C28H38BN5O4 — CID 54493942

About N-[1-[[1-[[(2S)-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid

N-[1-[[1-[[(2S)-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid (PubChem CID 54493942) has the molecular formula C28H38BN5O4 and a molecular weight of 519.46 g/mol. Its IUPAC name is N-[1-[[1-[[(2S)-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid.

Molecular Properties

• Compound Name: N-[1-[[1-[[(2S)-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid
• PubChem CID: 54493942
• Molecular Formula: C28H38BN5O4
• Molecular Weight: 519.46 g/mol
• Exact Mass: 519.30
• IUPAC Name: N-[1-[[1-[[(2S)-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid
• SMILES: CCNC(=O)[C@H](CCc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)NB(C)O
• InChI: InChI=1S/C28H38BN5O4/c1-5-30-25(35)23(16-15-19-11-7-6-8-12-19)32-26(36)24(33-27(37)28(2,3)34-29(4)38)17-20-18-31-22-14-10-9-13-21(20)22/h6-14,18,23-24,31,34,38H,5,15-17H2,1-4H3,(H,30,35)(H,32,36)(H,33,37)/t23-,24?/m0/s1
• InChIKey: XXSYSLLCJPXQJP-UXMRNZNESA-N
• XLogP: 1.93
• TPSA: 135.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.46
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[(2S)-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid?

The IUPAC name of N-[1-[[1-[[(2S)-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid (CID 54493942) is N-[1-[[1-[[(2S)-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid.

What is the SMILES notation for N-[1-[[1-[[(2S)-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid?

The canonical SMILES for N-[1-[[1-[[(2S)-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid is CCNC(=O)[C@H](CCc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)NB(C)O.

What is the InChIKey of N-[1-[[1-[[(2S)-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid?

The InChIKey is XXSYSLLCJPXQJP-UXMRNZNESA-N. The full InChI is InChI=1S/C28H38BN5O4/c1-5-30-25(35)23(16-15-19-11-7-6-8-12-19)32-26(36)24(33-27(37)28(2,3)34-29(4)38)17-20-18-31-22-14-10-9-13-21(20)22/h6-14,18,23-24,31,34,38H,5,15-17H2,1-4H3,(H,30,35)(H,32,36)(H,33,37)/t23-,24?/m0/s1.

What are the key properties of N-[1-[[1-[[(2S)-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid?

N-[1-[[1-[[(2S)-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid has a molecular weight of 519.46 g/mol, XLogP of 1.93, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[(2S)-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid is sourced from PubChem (CID 54493942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).