(Z)-N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-8,11-dioxododec-9-enamide

C28H39N5O7 — CID 166689374

About (Z)-N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-8,11-dioxododec-9-enamide

(Z)-N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-8,11-dioxododec-9-enamide (PubChem CID 166689374) has the molecular formula C28H39N5O7 and a molecular weight of 557.65 g/mol. Its IUPAC name is (Z)-N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-8,11-dioxododec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-8,11-dioxododec-9-enamide
• PubChem CID: 166689374
• Molecular Formula: C28H39N5O7
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.28
• IUPAC Name: (Z)-N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-8,11-dioxododec-9-enamide
• SMILES: CC(=O)/C=C\C(=O)C(C)CCCCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
• InChI: InChI=1S/C28H39N5O7/c1-19(23(35)14-13-20(2)34)9-5-3-8-12-25(37)30-17-26(38)31-18-27(39)33-22(28(40)32-16-24(29)36)15-21-10-6-4-7-11-21/h4,6-7,10-11,13-14,19,22H,3,5,8-9,12,15-18H2,1-2H3,(H2,29,36)(H,30,37)(H,31,38)(H,32,40)(H,33,39)/b14-13-/t19?,22-/m0/s1
• InChIKey: ZQRVQJSYOOYBFL-OBPHDLICSA-N
• XLogP: -0.15
• TPSA: 193.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-8,11-dioxododec-9-enamide?

The IUPAC name of (Z)-N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-8,11-dioxododec-9-enamide (CID 166689374) is (Z)-N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-8,11-dioxododec-9-enamide.

What is the SMILES notation for (Z)-N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-8,11-dioxododec-9-enamide?

The canonical SMILES for (Z)-N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-8,11-dioxododec-9-enamide is CC(=O)/C=C\C(=O)C(C)CCCCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O.

What is the InChIKey of (Z)-N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-8,11-dioxododec-9-enamide?

The InChIKey is ZQRVQJSYOOYBFL-OBPHDLICSA-N. The full InChI is InChI=1S/C28H39N5O7/c1-19(23(35)14-13-20(2)34)9-5-3-8-12-25(37)30-17-26(38)31-18-27(39)33-22(28(40)32-16-24(29)36)15-21-10-6-4-7-11-21/h4,6-7,10-11,13-14,19,22H,3,5,8-9,12,15-18H2,1-2H3,(H2,29,36)(H,30,37)(H,31,38)(H,32,40)(H,33,39)/b14-13-/t19?,22-/m0/s1.

What are the key properties of (Z)-N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-8,11-dioxododec-9-enamide?

(Z)-N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-8,11-dioxododec-9-enamide has a molecular weight of 557.65 g/mol, XLogP of -0.15, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-8,11-dioxododec-9-enamide is sourced from PubChem (CID 166689374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).