3-[(1R,2R,3S,4S,5S)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]-1,1-dimethylurea

C58H68N6O5Si — CID 71515250

About 3-[(1R,2R,3S,4S,5S)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]-1,1-dimethylurea

3-[(1R,2R,3S,4S,5S)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]-1,1-dimethylurea (PubChem CID 71515250) has the molecular formula C58H68N6O5Si and a molecular weight of 957.31 g/mol. Its IUPAC name is 3-[(1R,2R,3S,4S,5S)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[(1R,2R,3S,4S,5S)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]-1,1-dimethylurea
• PubChem CID: 71515250
• Molecular Formula: C58H68N6O5Si
• Molecular Weight: 957.31 g/mol
• Exact Mass: 956.50
• IUPAC Name: 3-[(1R,2R,3S,4S,5S)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]-1,1-dimethylurea
• SMILES: C=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](NC(=O)N(C)C)([C@H](C)OCc3ccccc3)[C@@](C)(OCc3ccccc3)[C@]2(COCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
• InChI: InChI=1S/C58H68N6O5Si/c1-43(2)48-32-25-33-49(38-48)60-52-53(62-63-59)58(61-54(65)64(8)9,44(3)67-40-46-28-17-11-18-29-46)56(7,68-41-47-30-19-12-20-31-47)57(52,42-66-39-45-26-15-10-16-27-45)69-70(55(4,5)6,50-34-21-13-22-35-50)51-36-23-14-24-37-51/h10-38,44,52-53,60H,1,39-42H2,2-9H3,(H,61,65)/t44-,52-,53-,56-,57+,58-/m0/s1
• InChIKey: FPEXAHQWTKMZCM-QEMQJDOOSA-N
• XLogP: 11.32
• TPSA: 130.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.31
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,3S,4S,5S)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]-1,1-dimethylurea?

The IUPAC name of 3-[(1R,2R,3S,4S,5S)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]-1,1-dimethylurea (CID 71515250) is 3-[(1R,2R,3S,4S,5S)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]-1,1-dimethylurea.

What is the SMILES notation for 3-[(1R,2R,3S,4S,5S)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]-1,1-dimethylurea?

The canonical SMILES for 3-[(1R,2R,3S,4S,5S)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]-1,1-dimethylurea is C=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](NC(=O)N(C)C)([C@H](C)OCc3ccccc3)[C@@](C)(OCc3ccccc3)[C@]2(COCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.

What is the InChIKey of 3-[(1R,2R,3S,4S,5S)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]-1,1-dimethylurea?

The InChIKey is FPEXAHQWTKMZCM-QEMQJDOOSA-N. The full InChI is InChI=1S/C58H68N6O5Si/c1-43(2)48-32-25-33-49(38-48)60-52-53(62-63-59)58(61-54(65)64(8)9,44(3)67-40-46-28-17-11-18-29-46)56(7,68-41-47-30-19-12-20-31-47)57(52,42-66-39-45-26-15-10-16-27-45)69-70(55(4,5)6,50-34-21-13-22-35-50)51-36-23-14-24-37-51/h10-38,44,52-53,60H,1,39-42H2,2-9H3,(H,61,65)/t44-,52-,53-,56-,57+,58-/m0/s1.

What are the key properties of 3-[(1R,2R,3S,4S,5S)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]-1,1-dimethylurea?

3-[(1R,2R,3S,4S,5S)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]-1,1-dimethylurea has a molecular weight of 957.31 g/mol, XLogP of 11.32, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2R,3S,4S,5S)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]-1,1-dimethylurea is sourced from PubChem (CID 71515250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).