ditert-butyl (2S)-2-[[(3S)-7-[[(2S)-2-amino-3-(2-iodophenyl)propanoyl]amino]-2-oxoheptan-3-yl]carbamoylamino]pentanedioate

C30H47IN4O7 — CID 170086551

About ditert-butyl (2S)-2-[[(3S)-7-[[(2S)-2-amino-3-(2-iodophenyl)propanoyl]amino]-2-oxoheptan-3-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(3S)-7-[[(2S)-2-amino-3-(2-iodophenyl)propanoyl]amino]-2-oxoheptan-3-yl]carbamoylamino]pentanedioate (PubChem CID 170086551) has the molecular formula C30H47IN4O7 and a molecular weight of 702.63 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(3S)-7-[[(2S)-2-amino-3-(2-iodophenyl)propanoyl]amino]-2-oxoheptan-3-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(3S)-7-[[(2S)-2-amino-3-(2-iodophenyl)propanoyl]amino]-2-oxoheptan-3-yl]carbamoylamino]pentanedioate
• PubChem CID: 170086551
• Molecular Formula: C30H47IN4O7
• Molecular Weight: 702.63 g/mol
• Exact Mass: 702.25
• IUPAC Name: ditert-butyl (2S)-2-[[(3S)-7-[[(2S)-2-amino-3-(2-iodophenyl)propanoyl]amino]-2-oxoheptan-3-yl]carbamoylamino]pentanedioate
• SMILES: CC(=O)[C@H](CCCCNC(=O)[C@@H](N)Cc1ccccc1I)NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H47IN4O7/c1-19(36)23(14-10-11-17-33-26(38)22(32)18-20-12-8-9-13-21(20)31)34-28(40)35-24(27(39)42-30(5,6)7)15-16-25(37)41-29(2,3)4/h8-9,12-13,22-24H,10-11,14-18,32H2,1-7H3,(H,33,38)(H2,34,35,40)/t22-,23-,24-/m0/s1
• InChIKey: GABHLERBZMXLKC-HJOGWXRNSA-N
• XLogP: 3.54
• TPSA: 165.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.63
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(3S)-7-[[(2S)-2-amino-3-(2-iodophenyl)propanoyl]amino]-2-oxoheptan-3-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(3S)-7-[[(2S)-2-amino-3-(2-iodophenyl)propanoyl]amino]-2-oxoheptan-3-yl]carbamoylamino]pentanedioate (CID 170086551) is ditert-butyl (2S)-2-[[(3S)-7-[[(2S)-2-amino-3-(2-iodophenyl)propanoyl]amino]-2-oxoheptan-3-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(3S)-7-[[(2S)-2-amino-3-(2-iodophenyl)propanoyl]amino]-2-oxoheptan-3-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(3S)-7-[[(2S)-2-amino-3-(2-iodophenyl)propanoyl]amino]-2-oxoheptan-3-yl]carbamoylamino]pentanedioate is CC(=O)[C@H](CCCCNC(=O)[C@@H](N)Cc1ccccc1I)NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(3S)-7-[[(2S)-2-amino-3-(2-iodophenyl)propanoyl]amino]-2-oxoheptan-3-yl]carbamoylamino]pentanedioate?

The InChIKey is GABHLERBZMXLKC-HJOGWXRNSA-N. The full InChI is InChI=1S/C30H47IN4O7/c1-19(36)23(14-10-11-17-33-26(38)22(32)18-20-12-8-9-13-21(20)31)34-28(40)35-24(27(39)42-30(5,6)7)15-16-25(37)41-29(2,3)4/h8-9,12-13,22-24H,10-11,14-18,32H2,1-7H3,(H,33,38)(H2,34,35,40)/t22-,23-,24-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(3S)-7-[[(2S)-2-amino-3-(2-iodophenyl)propanoyl]amino]-2-oxoheptan-3-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(3S)-7-[[(2S)-2-amino-3-(2-iodophenyl)propanoyl]amino]-2-oxoheptan-3-yl]carbamoylamino]pentanedioate has a molecular weight of 702.63 g/mol, XLogP of 3.54, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(3S)-7-[[(2S)-2-amino-3-(2-iodophenyl)propanoyl]amino]-2-oxoheptan-3-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 170086551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).