ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate

C68H105N9O15 — CID 157163408

About ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate (PubChem CID 157163408) has the molecular formula C68H105N9O15 and a molecular weight of 1288.64 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 157163408
• Molecular Formula: C68H105N9O15
• Molecular Weight: 1288.64 g/mol
• Exact Mass: 1287.77
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCCNC(=O)C(CCCCNC(=O)OC(C)(C)C)CC(=O)CCN=[N+]=[N-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C68H105N9O15/c1-65(2,3)89-58(82)37-35-54(62(86)91-67(7,8)9)76-63(87)75-53(61(85)90-66(4,5)6)34-36-57(81)70-39-24-15-13-14-22-32-51(78)46-50(43-47-27-18-16-19-28-47)60(84)74-55(44-48-29-20-17-21-30-48)56(80)33-26-41-71-59(83)49(45-52(79)38-42-73-77-69)31-23-25-40-72-64(88)92-68(10,11)12/h16-21,27-30,49-50,53-55H,13-15,22-26,31-46H2,1-12H3,(H,70,81)(H,71,83)(H,72,88)(H,74,84)(H2,75,76,87)/t49?,50-,53+,54+,55+/m1/s1
• InChIKey: CGTKUDFHORQMFR-LMSXLWFWSA-N
• XLogP: 10.05
• TPSA: 345.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1288.64
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate (CID 157163408) is ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCCNC(=O)C(CCCCNC(=O)OC(C)(C)C)CC(=O)CCN=[N+]=[N-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is CGTKUDFHORQMFR-LMSXLWFWSA-N. The full InChI is InChI=1S/C68H105N9O15/c1-65(2,3)89-58(82)37-35-54(62(86)91-67(7,8)9)76-63(87)75-53(61(85)90-66(4,5)6)34-36-57(81)70-39-24-15-13-14-22-32-51(78)46-50(43-47-27-18-16-19-28-47)60(84)74-55(44-48-29-20-17-21-30-48)56(80)33-26-41-71-59(83)49(45-52(79)38-42-73-77-69)31-23-25-40-72-64(88)92-68(10,11)12/h16-21,27-30,49-50,53-55H,13-15,22-26,31-46H2,1-12H3,(H,70,81)(H,71,83)(H,72,88)(H,74,84)(H2,75,76,87)/t49?,50-,53+,54+,55+/m1/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 1288.64 g/mol, XLogP of 10.05, 42 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 157163408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).