ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C41H66FN5O9 — CID 167387117

About ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 167387117) has the molecular formula C41H66FN5O9 and a molecular weight of 792.00 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 167387117
• Molecular Formula: C41H66FN5O9
• Molecular Weight: 792.00 g/mol
• Exact Mass: 791.48
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1cccc(F)c1)NC(=O)C1CCC(CN)CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C41H66FN5O9/c1-39(2,3)54-33(48)21-20-31(37(52)56-41(7,8)9)47-38(53)46-30(36(51)55-40(4,5)6)15-10-11-22-44-35(50)32(24-27-13-12-14-29(42)23-27)45-34(49)28-18-16-26(25-43)17-19-28/h12-14,23,26,28,30-32H,10-11,15-22,24-25,43H2,1-9H3,(H,44,50)(H,45,49)(H2,46,47,53)/t26?,28?,30-,31-,32-/m0/s1
• InChIKey: SOCNCKYAQOVSFU-AXZXYKGLSA-N
• XLogP: 4.75
• TPSA: 204.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	792.00
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 167387117) is ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1cccc(F)c1)NC(=O)C1CCC(CN)CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is SOCNCKYAQOVSFU-AXZXYKGLSA-N. The full InChI is InChI=1S/C41H66FN5O9/c1-39(2,3)54-33(48)21-20-31(37(52)56-41(7,8)9)47-38(53)46-30(36(51)55-40(4,5)6)15-10-11-22-44-35(50)32(24-27-13-12-14-29(42)23-27)45-34(49)28-18-16-26(25-43)17-19-28/h12-14,23,26,28,30-32H,10-11,15-22,24-25,43H2,1-9H3,(H,44,50)(H,45,49)(H2,46,47,53)/t26?,28?,30-,31-,32-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 792.00 g/mol, XLogP of 4.75, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 167387117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).