ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[[(2S)-3-quinolin-2-yl-2-[[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioate

C72H118N10O16 — CID 175744467

About ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[[(2S)-3-quinolin-2-yl-2-[[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[[(2S)-3-quinolin-2-yl-2-[[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 175744467) has the molecular formula C72H118N10O16 and a molecular weight of 1379.79 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[[(2S)-3-quinolin-2-yl-2-[[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[[(2S)-3-quinolin-2-yl-2-[[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 175744467
• Molecular Formula: C72H118N10O16
• Molecular Weight: 1379.79 g/mol
• Exact Mass: 1378.87
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[[(2S)-3-quinolin-2-yl-2-[[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C72H118N10O16/c1-67(2,3)93-58(84)33-32-55(65(91)98-72(16,17)18)78-66(92)77-54(64(90)97-71(13,14)15)25-21-22-34-73-63(89)56(43-52-31-30-50-23-19-20-24-53(50)75-52)76-62(88)51-28-26-49(27-29-51)44-74-57(83)45-79-35-37-80(46-59(85)94-68(4,5)6)39-41-82(48-61(87)96-70(10,11)12)42-40-81(38-36-79)47-60(86)95-69(7,8)9/h19-20,23-24,30-31,49,51,54-56H,21-22,25-29,32-48H2,1-18H3,(H,73,89)(H,74,83)(H,76,88)(H2,77,78,92)/t49?,51?,54-,55-,56-/m0/s1
• InChIKey: NOJWPLTZHPLWRC-WTZSKWEHSA-N
• XLogP: 6.56
• TPSA: 312.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.79
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[[(2S)-3-quinolin-2-yl-2-[[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[[(2S)-3-quinolin-2-yl-2-[[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioate (CID 175744467) is ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[[(2S)-3-quinolin-2-yl-2-[[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[[(2S)-3-quinolin-2-yl-2-[[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[[(2S)-3-quinolin-2-yl-2-[[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[[(2S)-3-quinolin-2-yl-2-[[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is NOJWPLTZHPLWRC-WTZSKWEHSA-N. The full InChI is InChI=1S/C72H118N10O16/c1-67(2,3)93-58(84)33-32-55(65(91)98-72(16,17)18)78-66(92)77-54(64(90)97-71(13,14)15)25-21-22-34-73-63(89)56(43-52-31-30-50-23-19-20-24-53(50)75-52)76-62(88)51-28-26-49(27-29-51)44-74-57(83)45-79-35-37-80(46-59(85)94-68(4,5)6)39-41-82(48-61(87)96-70(10,11)12)42-40-81(38-36-79)47-60(86)95-69(7,8)9/h19-20,23-24,30-31,49,51,54-56H,21-22,25-29,32-48H2,1-18H3,(H,73,89)(H,74,83)(H,76,88)(H2,77,78,92)/t49?,51?,54-,55-,56-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[[(2S)-3-quinolin-2-yl-2-[[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[[(2S)-3-quinolin-2-yl-2-[[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 1379.79 g/mol, XLogP of 6.56, 27 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[[(2S)-3-quinolin-2-yl-2-[[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 175744467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).