(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide

C35H49N5O10 — CID 160557657

About (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide

(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide (PubChem CID 160557657) has the molecular formula C35H49N5O10 and a molecular weight of 699.80 g/mol. Its IUPAC name is (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide
• PubChem CID: 160557657
• Molecular Formula: C35H49N5O10
• Molecular Weight: 699.80 g/mol
• Exact Mass: 699.35
• IUPAC Name: (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide
• SMILES: CC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)c(OCC(=O)CCCCCC(=O)CCN2C(=O)C=CC2=O)c1)C(C)C
• InChI: InChI=1S/C35H49N5O10/c1-22(2)33(38-23(3)42)29(45)18-24(8-7-16-37-35(36)49)34(48)39-26-12-11-25(20-41)30(19-26)50-21-28(44)10-6-4-5-9-27(43)15-17-40-31(46)13-14-32(40)47/h11-14,19,22,24,33,41H,4-10,15-18,20-21H2,1-3H3,(H,38,42)(H,39,48)(H3,36,37,49)/t24-,33+/m1/s1
• InChIKey: XBIZSBMHCKFNGJ-IANOAQMISA-N
• XLogP: 2.08
• TPSA: 231.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.80
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide?

The IUPAC name of (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide (CID 160557657) is (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide is CC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)c(OCC(=O)CCCCCC(=O)CCN2C(=O)C=CC2=O)c1)C(C)C.

What is the InChIKey of (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide?

The InChIKey is XBIZSBMHCKFNGJ-IANOAQMISA-N. The full InChI is InChI=1S/C35H49N5O10/c1-22(2)33(38-23(3)42)29(45)18-24(8-7-16-37-35(36)49)34(48)39-26-12-11-25(20-41)30(19-26)50-21-28(44)10-6-4-5-9-27(43)15-17-40-31(46)13-14-32(40)47/h11-14,19,22,24,33,41H,4-10,15-18,20-21H2,1-3H3,(H,38,42)(H,39,48)(H3,36,37,49)/t24-,33+/m1/s1.

What are the key properties of (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide?

(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide has a molecular weight of 699.80 g/mol, XLogP of 2.08, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide is sourced from PubChem (CID 160557657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).