(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide

C26H46IN7O7 — CID 134131007

About (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide

(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide (PubChem CID 134131007) has the molecular formula C26H46IN7O7 and a molecular weight of 695.60 g/mol. Its IUPAC name is (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide
• PubChem CID: 134131007
• Molecular Formula: C26H46IN7O7
• Molecular Weight: 695.60 g/mol
• Exact Mass: 695.25
• IUPAC Name: (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide
• SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CI)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
• InChI: InChI=1S/C26H46IN7O7/c1-17(35)29-13-7-4-10-20(24(28)39)33-26(41)22(12-6-9-15-31-23(38)16-27)34-25(40)21(32-19(3)37)11-5-8-14-30-18(2)36/h20-22H,4-16H2,1-3H3,(H2,28,39)(H,29,35)(H,30,36)(H,31,38)(H,32,37)(H,33,41)(H,34,40)/t20-,21-,22-/m0/s1
• InChIKey: RFAFPNWXSULKEB-FKBYEOEOSA-N
• XLogP: -0.72
• TPSA: 217.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.60
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide (CID 134131007) is (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide is CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CI)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O.

What is the InChIKey of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide?

The InChIKey is RFAFPNWXSULKEB-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H46IN7O7/c1-17(35)29-13-7-4-10-20(24(28)39)33-26(41)22(12-6-9-15-31-23(38)16-27)34-25(40)21(32-19(3)37)11-5-8-14-30-18(2)36/h20-22H,4-16H2,1-3H3,(H2,28,39)(H,29,35)(H,30,36)(H,31,38)(H,32,37)(H,33,41)(H,34,40)/t20-,21-,22-/m0/s1.

What are the key properties of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide?

(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide has a molecular weight of 695.60 g/mol, XLogP of -0.72, 22 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide is sourced from PubChem (CID 134131007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).