N-[(4S)-5-[[(4S,5R)-5-hydroxy-4-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]carbamoyl]-2-oxohexyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide

C48H78N4O13 — CID 58538159

About N-[(4S)-5-[[(4S,5R)-5-hydroxy-4-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]carbamoyl]-2-oxohexyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide

N-[(4S)-5-[[(4S,5R)-5-hydroxy-4-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]carbamoyl]-2-oxohexyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide (PubChem CID 58538159) has the molecular formula C48H78N4O13 and a molecular weight of 919.17 g/mol. Its IUPAC name is N-[(4S)-5-[[(4S,5R)-5-hydroxy-4-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]carbamoyl]-2-oxohexyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(4S)-5-[[(4S,5R)-5-hydroxy-4-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]carbamoyl]-2-oxohexyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide
• PubChem CID: 58538159
• Molecular Formula: C48H78N4O13
• Molecular Weight: 919.17 g/mol
• Exact Mass: 918.56
• IUPAC Name: N-[(4S)-5-[[(4S,5R)-5-hydroxy-4-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]carbamoyl]-2-oxohexyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCC(=O)C[C@@H](CO)C(=O)NCC(=O)C[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)CC)[C@@H](C)O)[C@@H](C)O
• InChI: InChI=1S/C48H78N4O13/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-44(62)49-28-38(58)25-35(30-53)46(63)50-29-39(59)27-40(32(3)55)48(65)51-41(24-34-20-22-37(57)23-21-34)43(61)26-36(31-54)47(64)52-45(33(4)56)42(60)6-2/h20-23,32-33,35-36,40-41,45,53-57H,5-19,24-31H2,1-4H3,(H,49,62)(H,50,63)(H,51,65)(H,52,64)/t32-,33-,35+,36+,40+,41+,45+/m1/s1
• InChIKey: GJRWFJNXCGQXQF-PZMGPJBVSA-N
• XLogP: 3.07
• TPSA: 285.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.17
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-5-[[(4S,5R)-5-hydroxy-4-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]carbamoyl]-2-oxohexyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide?

The IUPAC name of N-[(4S)-5-[[(4S,5R)-5-hydroxy-4-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]carbamoyl]-2-oxohexyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide (CID 58538159) is N-[(4S)-5-[[(4S,5R)-5-hydroxy-4-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]carbamoyl]-2-oxohexyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide.

What is the SMILES notation for N-[(4S)-5-[[(4S,5R)-5-hydroxy-4-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]carbamoyl]-2-oxohexyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide?

The canonical SMILES for N-[(4S)-5-[[(4S,5R)-5-hydroxy-4-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]carbamoyl]-2-oxohexyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCC(=O)C[C@@H](CO)C(=O)NCC(=O)C[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)CC)[C@@H](C)O)[C@@H](C)O.

What is the InChIKey of N-[(4S)-5-[[(4S,5R)-5-hydroxy-4-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]carbamoyl]-2-oxohexyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide?

The InChIKey is GJRWFJNXCGQXQF-PZMGPJBVSA-N. The full InChI is InChI=1S/C48H78N4O13/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-44(62)49-28-38(58)25-35(30-53)46(63)50-29-39(59)27-40(32(3)55)48(65)51-41(24-34-20-22-37(57)23-21-34)43(61)26-36(31-54)47(64)52-45(33(4)56)42(60)6-2/h20-23,32-33,35-36,40-41,45,53-57H,5-19,24-31H2,1-4H3,(H,49,62)(H,50,63)(H,51,65)(H,52,64)/t32-,33-,35+,36+,40+,41+,45+/m1/s1.

What are the key properties of N-[(4S)-5-[[(4S,5R)-5-hydroxy-4-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]carbamoyl]-2-oxohexyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide?

N-[(4S)-5-[[(4S,5R)-5-hydroxy-4-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]carbamoyl]-2-oxohexyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide has a molecular weight of 919.17 g/mol, XLogP of 3.07, 38 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-5-[[(4S,5R)-5-hydroxy-4-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]carbamoyl]-2-oxohexyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide is sourced from PubChem (CID 58538159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).