tert-butyl (4R)-4-[[(3S)-2,2-dimethyl-7-[(4-methylphenyl)methyl-[5-[[2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]heptan-3-yl]carbamoylamino]pentanoate

C54H94N8O9 — CID 170413670

About tert-butyl (4R)-4-[[(3S)-2,2-dimethyl-7-[(4-methylphenyl)methyl-[5-[[2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]heptan-3-yl]carbamoylamino]pentanoate

tert-butyl (4R)-4-[[(3S)-2,2-dimethyl-7-[(4-methylphenyl)methyl-[5-[[2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]heptan-3-yl]carbamoylamino]pentanoate (PubChem CID 170413670) has the molecular formula C54H94N8O9 and a molecular weight of 999.39 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(3S)-2,2-dimethyl-7-[(4-methylphenyl)methyl-[5-[[2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]heptan-3-yl]carbamoylamino]pentanoate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[[(3S)-2,2-dimethyl-7-[(4-methylphenyl)methyl-[5-[[2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]heptan-3-yl]carbamoylamino]pentanoate
• PubChem CID: 170413670
• Molecular Formula: C54H94N8O9
• Molecular Weight: 999.39 g/mol
• Exact Mass: 998.71
• IUPAC Name: tert-butyl (4R)-4-[[(3S)-2,2-dimethyl-7-[(4-methylphenyl)methyl-[5-[[2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]heptan-3-yl]carbamoylamino]pentanoate
• SMILES: CC(=O)CN1CCN(CC(=O)NCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@H](C)CCC(=O)OC(C)(C)C)C(C)(C)C)Cc2ccc(C)cc2)CCN(CC(C)=O)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C54H94N8O9/c1-41-20-23-45(24-21-41)38-62(27-17-15-18-46(52(5,6)7)57-51(69)56-42(2)22-25-49(67)70-53(8,9)10)48(66)19-14-16-26-55-47(65)39-60-32-28-58(36-43(3)63)30-34-61(40-50(68)71-54(11,12)13)35-31-59(29-33-60)37-44(4)64/h20-21,23-24,42,46H,14-19,22,25-40H2,1-13H3,(H,55,65)(H2,56,57,69)/t42-,46+/m1/s1
• InChIKey: XAUPMCKNFLAYJW-JPRJVELHSA-N
• XLogP: 5.75
• TPSA: 190.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.39
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[(3S)-2,2-dimethyl-7-[(4-methylphenyl)methyl-[5-[[2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]heptan-3-yl]carbamoylamino]pentanoate?

The IUPAC name of tert-butyl (4R)-4-[[(3S)-2,2-dimethyl-7-[(4-methylphenyl)methyl-[5-[[2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]heptan-3-yl]carbamoylamino]pentanoate (CID 170413670) is tert-butyl (4R)-4-[[(3S)-2,2-dimethyl-7-[(4-methylphenyl)methyl-[5-[[2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]heptan-3-yl]carbamoylamino]pentanoate.

What is the SMILES notation for tert-butyl (4R)-4-[[(3S)-2,2-dimethyl-7-[(4-methylphenyl)methyl-[5-[[2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]heptan-3-yl]carbamoylamino]pentanoate?

The canonical SMILES for tert-butyl (4R)-4-[[(3S)-2,2-dimethyl-7-[(4-methylphenyl)methyl-[5-[[2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]heptan-3-yl]carbamoylamino]pentanoate is CC(=O)CN1CCN(CC(=O)NCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@H](C)CCC(=O)OC(C)(C)C)C(C)(C)C)Cc2ccc(C)cc2)CCN(CC(C)=O)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl (4R)-4-[[(3S)-2,2-dimethyl-7-[(4-methylphenyl)methyl-[5-[[2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]heptan-3-yl]carbamoylamino]pentanoate?

The InChIKey is XAUPMCKNFLAYJW-JPRJVELHSA-N. The full InChI is InChI=1S/C54H94N8O9/c1-41-20-23-45(24-21-41)38-62(27-17-15-18-46(52(5,6)7)57-51(69)56-42(2)22-25-49(67)70-53(8,9)10)48(66)19-14-16-26-55-47(65)39-60-32-28-58(36-43(3)63)30-34-61(40-50(68)71-54(11,12)13)35-31-59(29-33-60)37-44(4)64/h20-21,23-24,42,46H,14-19,22,25-40H2,1-13H3,(H,55,65)(H2,56,57,69)/t42-,46+/m1/s1.

What are the key properties of tert-butyl (4R)-4-[[(3S)-2,2-dimethyl-7-[(4-methylphenyl)methyl-[5-[[2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]heptan-3-yl]carbamoylamino]pentanoate?

tert-butyl (4R)-4-[[(3S)-2,2-dimethyl-7-[(4-methylphenyl)methyl-[5-[[2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]heptan-3-yl]carbamoylamino]pentanoate has a molecular weight of 999.39 g/mol, XLogP of 5.75, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[[(3S)-2,2-dimethyl-7-[(4-methylphenyl)methyl-[5-[[2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]heptan-3-yl]carbamoylamino]pentanoate is sourced from PubChem (CID 170413670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).