N-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(3-oxoprop-1-enyl)benzamide

C27H32N4O6 — CID 90847064

About N-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(3-oxoprop-1-enyl)benzamide

N-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(3-oxoprop-1-enyl)benzamide (PubChem CID 90847064) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(3-oxoprop-1-enyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(3-oxoprop-1-enyl)benzamide
• PubChem CID: 90847064
• Molecular Formula: C27H32N4O6
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.23
• IUPAC Name: N-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(3-oxoprop-1-enyl)benzamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)c1ccc(C=CC=O)cc1)C(N)=O
• InChI: InChI=1S/C27H32N4O6/c1-17(2)14-22(25(28)35)31-27(37)23(15-19-7-11-21(33)12-8-19)30-24(34)16-29-26(36)20-9-5-18(6-10-20)4-3-13-32/h3-13,17,22-23,33H,14-16H2,1-2H3,(H2,28,35)(H,29,36)(H,30,34)(H,31,37)/t22-,23-/m0/s1
• InChIKey: RFCAHUPDJLHGIT-GOTSBHOMSA-N
• XLogP: 1.08
• TPSA: 167.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(3-oxoprop-1-enyl)benzamide?

The IUPAC name of N-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(3-oxoprop-1-enyl)benzamide (CID 90847064) is N-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(3-oxoprop-1-enyl)benzamide.

What is the SMILES notation for N-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(3-oxoprop-1-enyl)benzamide?

The canonical SMILES for N-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(3-oxoprop-1-enyl)benzamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)c1ccc(C=CC=O)cc1)C(N)=O.

What is the InChIKey of N-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(3-oxoprop-1-enyl)benzamide?

The InChIKey is RFCAHUPDJLHGIT-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H32N4O6/c1-17(2)14-22(25(28)35)31-27(37)23(15-19-7-11-21(33)12-8-19)30-24(34)16-29-26(36)20-9-5-18(6-10-20)4-3-13-32/h3-13,17,22-23,33H,14-16H2,1-2H3,(H2,28,35)(H,29,36)(H,30,34)(H,31,37)/t22-,23-/m0/s1.

What are the key properties of N-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(3-oxoprop-1-enyl)benzamide?

N-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(3-oxoprop-1-enyl)benzamide has a molecular weight of 508.58 g/mol, XLogP of 1.08, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(3-oxoprop-1-enyl)benzamide is sourced from PubChem (CID 90847064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).