N-[(2S)-1-[[2-[[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-8-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-8-oxooctanamide

C43H53N5O9 — CID 158494896

About N-[(2S)-1-[[2-[[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-8-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-8-oxooctanamide

N-[(2S)-1-[[2-[[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-8-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-8-oxooctanamide (PubChem CID 158494896) has the molecular formula C43H53N5O9 and a molecular weight of 783.92 g/mol. Its IUPAC name is N-[(2S)-1-[[2-[[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-8-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-8-oxooctanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[2-[[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-8-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-8-oxooctanamide
• PubChem CID: 158494896
• Molecular Formula: C43H53N5O9
• Molecular Weight: 783.92 g/mol
• Exact Mass: 783.38
• IUPAC Name: N-[(2S)-1-[[2-[[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-8-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-8-oxooctanamide
• SMILES: CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CCCCCCC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1)C(N)=O
• InChI: InChI=1S/C43H53N5O9/c1-26(2)22-35(43(56)46-25-40(54)47-34(42(44)55)10-8-9-21-45-27(3)49)48-39(53)12-7-5-4-6-11-36(52)28-13-15-29(16-14-28)41-32-19-17-30(50)23-37(32)57-38-24-31(51)18-20-33(38)41/h13-20,23-24,26,34-35,50H,4-12,21-22,25H2,1-3H3,(H2,44,55)(H,45,49)(H,46,56)(H,47,54)(H,48,53)/t34-,35-/m0/s1
• InChIKey: BPQZMIBUOAMKQW-PXLJZGITSA-N
• XLogP: 4.72
• TPSA: 227.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.92
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[2-[[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-8-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-8-oxooctanamide?

The IUPAC name of N-[(2S)-1-[[2-[[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-8-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-8-oxooctanamide (CID 158494896) is N-[(2S)-1-[[2-[[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-8-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-8-oxooctanamide.

What is the SMILES notation for N-[(2S)-1-[[2-[[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-8-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-8-oxooctanamide?

The canonical SMILES for N-[(2S)-1-[[2-[[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-8-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-8-oxooctanamide is CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CCCCCCC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[2-[[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-8-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-8-oxooctanamide?

The InChIKey is BPQZMIBUOAMKQW-PXLJZGITSA-N. The full InChI is InChI=1S/C43H53N5O9/c1-26(2)22-35(43(56)46-25-40(54)47-34(42(44)55)10-8-9-21-45-27(3)49)48-39(53)12-7-5-4-6-11-36(52)28-13-15-29(16-14-28)41-32-19-17-30(50)23-37(32)57-38-24-31(51)18-20-33(38)41/h13-20,23-24,26,34-35,50H,4-12,21-22,25H2,1-3H3,(H2,44,55)(H,45,49)(H,46,56)(H,47,54)(H,48,53)/t34-,35-/m0/s1.

What are the key properties of N-[(2S)-1-[[2-[[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-8-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-8-oxooctanamide?

N-[(2S)-1-[[2-[[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-8-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-8-oxooctanamide has a molecular weight of 783.92 g/mol, XLogP of 4.72, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[2-[[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-8-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-8-oxooctanamide is sourced from PubChem (CID 158494896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).