[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2,3,4,6-tetrafluoro-5-iodophenyl) carbonate

C48H52F4IN7O10 — CID 135271870

About [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2,3,4,6-tetrafluoro-5-iodophenyl) carbonate

[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2,3,4,6-tetrafluoro-5-iodophenyl) carbonate (PubChem CID 135271870) has the molecular formula C48H52F4IN7O10 and a molecular weight of 1089.88 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2,3,4,6-tetrafluoro-5-iodophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2,3,4,6-tetrafluoro-5-iodophenyl) carbonate
• PubChem CID: 135271870
• Molecular Formula: C48H52F4IN7O10
• Molecular Weight: 1089.88 g/mol
• Exact Mass: 1089.28
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2,3,4,6-tetrafluoro-5-iodophenyl) carbonate
• SMILES: CC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2c(F)c(F)c(F)c(I)c2F)cc1)C(C)C
• InChI: InChI=1S/C48H52F4IN7O10/c1-25(2)41(60-44(63)34(57-26(3)61)15-8-9-21-56-47(66)68-24-33-31-13-6-4-11-29(31)30-12-5-7-14-32(30)33)45(64)59-35(16-10-22-55-46(54)65)43(62)58-28-19-17-27(18-20-28)23-69-48(67)70-42-38(51)36(49)37(50)40(53)39(42)52/h4-7,11-14,17-20,25,33-35,41H,8-10,15-16,21-24H2,1-3H3,(H,56,66)(H,57,61)(H,58,62)(H,59,64)(H,60,63)(H3,54,55,65)/t34-,35-,41-/m0/s1
• InChIKey: MATICBOGPWVJQF-FRHGLMEDSA-N
• XLogP: 6.79
• TPSA: 245.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.88
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2,3,4,6-tetrafluoro-5-iodophenyl) carbonate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2,3,4,6-tetrafluoro-5-iodophenyl) carbonate (CID 135271870) is [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2,3,4,6-tetrafluoro-5-iodophenyl) carbonate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2,3,4,6-tetrafluoro-5-iodophenyl) carbonate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2,3,4,6-tetrafluoro-5-iodophenyl) carbonate is CC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2c(F)c(F)c(F)c(I)c2F)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2,3,4,6-tetrafluoro-5-iodophenyl) carbonate?

The InChIKey is MATICBOGPWVJQF-FRHGLMEDSA-N. The full InChI is InChI=1S/C48H52F4IN7O10/c1-25(2)41(60-44(63)34(57-26(3)61)15-8-9-21-56-47(66)68-24-33-31-13-6-4-11-29(31)30-12-5-7-14-32(30)33)45(64)59-35(16-10-22-55-46(54)65)43(62)58-28-19-17-27(18-20-28)23-69-48(67)70-42-38(51)36(49)37(50)40(53)39(42)52/h4-7,11-14,17-20,25,33-35,41H,8-10,15-16,21-24H2,1-3H3,(H,56,66)(H,57,61)(H,58,62)(H,59,64)(H,60,63)(H3,54,55,65)/t34-,35-,41-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2,3,4,6-tetrafluoro-5-iodophenyl) carbonate?

[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2,3,4,6-tetrafluoro-5-iodophenyl) carbonate has a molecular weight of 1089.88 g/mol, XLogP of 6.79, 22 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2,3,4,6-tetrafluoro-5-iodophenyl) carbonate is sourced from PubChem (CID 135271870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).