4-[[1-[[1-[[1-[[5-[acetyl(hydroxy)amino]-1-[[1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-4-oxo-3-(tetradecanoylamino)butanoic acid

C48H81N11O19 — CID 74932296

About 4-[[1-[[1-[[1-[[5-[acetyl(hydroxy)amino]-1-[[1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-4-oxo-3-(tetradecanoylamino)butanoic acid

4-[[1-[[1-[[1-[[5-[acetyl(hydroxy)amino]-1-[[1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-4-oxo-3-(tetradecanoylamino)butanoic acid (PubChem CID 74932296) has the molecular formula C48H81N11O19 and a molecular weight of 1116.23 g/mol. Its IUPAC name is 4-[[1-[[1-[[1-[[5-[acetyl(hydroxy)amino]-1-[[1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-4-oxo-3-(tetradecanoylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[[1-[[1-[[5-[acetyl(hydroxy)amino]-1-[[1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-4-oxo-3-(tetradecanoylamino)butanoic acid
• PubChem CID: 74932296
• Molecular Formula: C48H81N11O19
• Molecular Weight: 1116.23 g/mol
• Exact Mass: 1115.57
• IUPAC Name: 4-[[1-[[1-[[1-[[5-[acetyl(hydroxy)amino]-1-[[1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-4-oxo-3-(tetradecanoylamino)butanoic acid
• SMILES: CC=C(NC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(NC(=O)CCCCCCCCCCCCC)C(O)C(=O)O)C(=O)NC(CO)C(=O)NC1CCCN(O)C1=O
• InChI: InChI=1S/C48H81N11O19/c1-4-6-7-8-9-10-11-12-13-14-15-20-37(65)57-38(39(66)48(75)76)46(73)56-35(27-62)44(71)52-31(21-22-36(49)64)42(69)55-33(25-60)43(70)51-30(18-16-23-58(77)28(3)63)41(68)50-29(5-2)40(67)54-34(26-61)45(72)53-32-19-17-24-59(78)47(32)74/h5,30-35,38-39,60-62,66,77-78H,4,6-27H2,1-3H3,(H2,49,64)(H,50,68)(H,51,70)(H,52,71)(H,53,72)(H,54,67)(H,55,69)(H,56,73)(H,57,65)(H,75,76)
• InChIKey: GZJZIWPCSWVUTB-UHFFFAOYSA-N
• XLogP: -4.18
• TPSA: 475.19 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.23
LogP ≤ 5	-4.18
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[1-[[1-[[5-[acetyl(hydroxy)amino]-1-[[1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-4-oxo-3-(tetradecanoylamino)butanoic acid?

The IUPAC name of 4-[[1-[[1-[[1-[[5-[acetyl(hydroxy)amino]-1-[[1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-4-oxo-3-(tetradecanoylamino)butanoic acid (CID 74932296) is 4-[[1-[[1-[[1-[[5-[acetyl(hydroxy)amino]-1-[[1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-4-oxo-3-(tetradecanoylamino)butanoic acid.

What is the SMILES notation for 4-[[1-[[1-[[1-[[5-[acetyl(hydroxy)amino]-1-[[1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-4-oxo-3-(tetradecanoylamino)butanoic acid?

The canonical SMILES for 4-[[1-[[1-[[1-[[5-[acetyl(hydroxy)amino]-1-[[1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-4-oxo-3-(tetradecanoylamino)butanoic acid is CC=C(NC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(NC(=O)CCCCCCCCCCCCC)C(O)C(=O)O)C(=O)NC(CO)C(=O)NC1CCCN(O)C1=O.

What is the InChIKey of 4-[[1-[[1-[[1-[[5-[acetyl(hydroxy)amino]-1-[[1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-4-oxo-3-(tetradecanoylamino)butanoic acid?

The InChIKey is GZJZIWPCSWVUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H81N11O19/c1-4-6-7-8-9-10-11-12-13-14-15-20-37(65)57-38(39(66)48(75)76)46(73)56-35(27-62)44(71)52-31(21-22-36(49)64)42(69)55-33(25-60)43(70)51-30(18-16-23-58(77)28(3)63)41(68)50-29(5-2)40(67)54-34(26-61)45(72)53-32-19-17-24-59(78)47(32)74/h5,30-35,38-39,60-62,66,77-78H,4,6-27H2,1-3H3,(H2,49,64)(H,50,68)(H,51,70)(H,52,71)(H,53,72)(H,54,67)(H,55,69)(H,56,73)(H,57,65)(H,75,76).

What are the key properties of 4-[[1-[[1-[[1-[[5-[acetyl(hydroxy)amino]-1-[[1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-4-oxo-3-(tetradecanoylamino)butanoic acid?

4-[[1-[[1-[[1-[[5-[acetyl(hydroxy)amino]-1-[[1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-4-oxo-3-(tetradecanoylamino)butanoic acid has a molecular weight of 1116.23 g/mol, XLogP of -4.18, 39 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[1-[[1-[[5-[acetyl(hydroxy)amino]-1-[[1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-4-oxo-3-(tetradecanoylamino)butanoic acid is sourced from PubChem (CID 74932296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).