(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide

C34H41N5O5 — CID 167275946

About (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide

(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide (PubChem CID 167275946) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide
• PubChem CID: 167275946
• Molecular Formula: C34H41N5O5
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.31
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2c(c1)Oc1cc(N)ccc1C21OCc2ccccc21
• InChI: InChI=1S/C34H41N5O5/c1-20(2)16-29(37-21(3)40)33(42)39-28(10-6-7-15-35)32(41)38-24-12-14-27-31(18-24)44-30-17-23(36)11-13-26(30)34(27)25-9-5-4-8-22(25)19-43-34/h4-5,8-9,11-14,17-18,20,28-29H,6-7,10,15-16,19,35-36H2,1-3H3,(H,37,40)(H,38,41)(H,39,42)/t28-,29-,34?/m0/s1
• InChIKey: XDYNEFGDGPKSLM-DQEQZOJSSA-N
• XLogP: 4.30
• TPSA: 157.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	4.30
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': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide (CID 167275946) is (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2c(c1)Oc1cc(N)ccc1C21OCc2ccccc21.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide?

The InChIKey is XDYNEFGDGPKSLM-DQEQZOJSSA-N. The full InChI is InChI=1S/C34H41N5O5/c1-20(2)16-29(37-21(3)40)33(42)39-28(10-6-7-15-35)32(41)38-24-12-14-27-31(18-24)44-30-17-23(36)11-13-26(30)34(27)25-9-5-4-8-22(25)19-43-34/h4-5,8-9,11-14,17-18,20,28-29H,6-7,10,15-16,19,35-36H2,1-3H3,(H,37,40)(H,38,41)(H,39,42)/t28-,29-,34?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide?

(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide has a molecular weight of 599.73 g/mol, XLogP of 4.30, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide is sourced from PubChem (CID 167275946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).