tert-butyl (2S,4R)-5-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-[2-methoxy-5-[4-methoxy-3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate

C49H70N6O12Si — CID 139253465

About tert-butyl (2S,4R)-5-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-[2-methoxy-5-[4-methoxy-3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate

tert-butyl (2S,4R)-5-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-[2-methoxy-5-[4-methoxy-3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate (PubChem CID 139253465) has the molecular formula C49H70N6O12Si and a molecular weight of 963.21 g/mol. Its IUPAC name is tert-butyl (2S,4R)-5-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-[2-methoxy-5-[4-methoxy-3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-5-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-[2-methoxy-5-[4-methoxy-3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
• PubChem CID: 139253465
• Molecular Formula: C49H70N6O12Si
• Molecular Weight: 963.21 g/mol
• Exact Mass: 962.48
• IUPAC Name: tert-butyl (2S,4R)-5-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-[2-methoxy-5-[4-methoxy-3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
• SMILES: COC(=O)[C@H](Cc1cc(-c2ccc(OC)c(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](C[C@H](CN=[N+]=[N-])O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)c2)ccc1OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C49H70N6O12Si/c1-47(2,3)65-44(58)39(28-36(29-51-55-50)67-68(13,14)49(7,8)9)52-42(56)37(53-45(59)64-30-31-18-16-15-17-19-31)26-34-24-32(20-22-40(34)61-10)33-21-23-41(62-11)35(25-33)27-38(43(57)63-12)54-46(60)66-48(4,5)6/h15-25,36-39H,26-30H2,1-14H3,(H,52,56)(H,53,59)(H,54,60)/t36-,37+,38+,39+/m1/s1
• InChIKey: JFFWAYHWMAMFGJ-QRIZJJBVSA-N
• XLogP: 8.73
• TPSA: 234.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.21
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-5-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-[2-methoxy-5-[4-methoxy-3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?

The IUPAC name of tert-butyl (2S,4R)-5-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-[2-methoxy-5-[4-methoxy-3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate (CID 139253465) is tert-butyl (2S,4R)-5-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-[2-methoxy-5-[4-methoxy-3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate.

What is the SMILES notation for tert-butyl (2S,4R)-5-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-[2-methoxy-5-[4-methoxy-3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?

The canonical SMILES for tert-butyl (2S,4R)-5-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-[2-methoxy-5-[4-methoxy-3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate is COC(=O)[C@H](Cc1cc(-c2ccc(OC)c(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](C[C@H](CN=[N+]=[N-])O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)c2)ccc1OC)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,4R)-5-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-[2-methoxy-5-[4-methoxy-3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?

The InChIKey is JFFWAYHWMAMFGJ-QRIZJJBVSA-N. The full InChI is InChI=1S/C49H70N6O12Si/c1-47(2,3)65-44(58)39(28-36(29-51-55-50)67-68(13,14)49(7,8)9)52-42(56)37(53-45(59)64-30-31-18-16-15-17-19-31)26-34-24-32(20-22-40(34)61-10)33-21-23-41(62-11)35(25-33)27-38(43(57)63-12)54-46(60)66-48(4,5)6/h15-25,36-39H,26-30H2,1-14H3,(H,52,56)(H,53,59)(H,54,60)/t36-,37+,38+,39+/m1/s1.

What are the key properties of tert-butyl (2S,4R)-5-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-[2-methoxy-5-[4-methoxy-3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?

tert-butyl (2S,4R)-5-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-[2-methoxy-5-[4-methoxy-3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate has a molecular weight of 963.21 g/mol, XLogP of 8.73, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-5-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-[2-methoxy-5-[4-methoxy-3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate is sourced from PubChem (CID 139253465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).