N-[(2S)-1-[[2-[[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-(propylamino)pentanamide

C31H43N5O6 — CID 140900025

About N-[(2S)-1-[[2-[[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-(propylamino)pentanamide

N-[(2S)-1-[[2-[[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-(propylamino)pentanamide (PubChem CID 140900025) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is N-[(2S)-1-[[2-[[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-(propylamino)pentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[2-[[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-(propylamino)pentanamide
• PubChem CID: 140900025
• Molecular Formula: C31H43N5O6
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.32
• IUPAC Name: N-[(2S)-1-[[2-[[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-(propylamino)pentanamide
• SMILES: CCCNC(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(C=O)Cc1ccc(O)cc1
• InChI: InChI=1S/C31H43N5O6/c1-4-14-32-26(15-21(2)3)31(42)36-27(17-22-8-6-5-7-9-22)30(41)34-18-28(39)33-19-29(40)35-24(20-37)16-23-10-12-25(38)13-11-23/h5-13,20-21,24,26-27,32,38H,4,14-19H2,1-3H3,(H,33,39)(H,34,41)(H,35,40)(H,36,42)/t24?,26?,27-/m0/s1
• InChIKey: WROHVWSFBJWQHI-SDMRFKEVSA-N
• XLogP: 0.99
• TPSA: 165.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[2-[[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-(propylamino)pentanamide?

The IUPAC name of N-[(2S)-1-[[2-[[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-(propylamino)pentanamide (CID 140900025) is N-[(2S)-1-[[2-[[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-(propylamino)pentanamide.

What is the SMILES notation for N-[(2S)-1-[[2-[[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-(propylamino)pentanamide?

The canonical SMILES for N-[(2S)-1-[[2-[[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-(propylamino)pentanamide is CCCNC(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(C=O)Cc1ccc(O)cc1.

What is the InChIKey of N-[(2S)-1-[[2-[[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-(propylamino)pentanamide?

The InChIKey is WROHVWSFBJWQHI-SDMRFKEVSA-N. The full InChI is InChI=1S/C31H43N5O6/c1-4-14-32-26(15-21(2)3)31(42)36-27(17-22-8-6-5-7-9-22)30(41)34-18-28(39)33-19-29(40)35-24(20-37)16-23-10-12-25(38)13-11-23/h5-13,20-21,24,26-27,32,38H,4,14-19H2,1-3H3,(H,33,39)(H,34,41)(H,35,40)(H,36,42)/t24?,26?,27-/m0/s1.

What are the key properties of N-[(2S)-1-[[2-[[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-(propylamino)pentanamide?

N-[(2S)-1-[[2-[[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-(propylamino)pentanamide has a molecular weight of 581.71 g/mol, XLogP of 0.99, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[2-[[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-(propylamino)pentanamide is sourced from PubChem (CID 140900025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).