[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate

C19H28IN5O5 — CID 90070627

About [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate

[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate (PubChem CID 90070627) has the molecular formula C19H28IN5O5 and a molecular weight of 533.37 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate
• PubChem CID: 90070627
• Molecular Formula: C19H28IN5O5
• Molecular Weight: 533.37 g/mol
• Exact Mass: 533.11
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)I)cc1
• InChI: InChI=1S/C19H28IN5O5/c1-11(2)15(21)17(27)25-14(4-3-9-23-19(22)29)16(26)24-13-7-5-12(6-8-13)10-30-18(20)28/h5-8,11,14-15H,3-4,9-10,21H2,1-2H3,(H,24,26)(H,25,27)(H3,22,23,29)/t14-,15-/m0/s1
• InChIKey: DWGLNJVBBLPVLI-GJZGRUSLSA-N
• XLogP: 1.61
• TPSA: 165.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.37
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate (CID 90070627) is [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate is CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)I)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate?

The InChIKey is DWGLNJVBBLPVLI-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H28IN5O5/c1-11(2)15(21)17(27)25-14(4-3-9-23-19(22)29)16(26)24-13-7-5-12(6-8-13)10-30-18(20)28/h5-8,11,14-15H,3-4,9-10,21H2,1-2H3,(H,24,26)(H,25,27)(H3,22,23,29)/t14-,15-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate?

[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate has a molecular weight of 533.37 g/mol, XLogP of 1.61, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate is sourced from PubChem (CID 90070627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).