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

C48H57N5O4Si — CID 71515055

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

(1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethanol (PubChem CID 71515055) has the molecular formula C48H57N5O4Si and a molecular weight of 796.10 g/mol. Its IUPAC name is (1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethanol
• PubChem CID: 71515055
• Molecular Formula: C48H57N5O4Si
• Molecular Weight: 796.10 g/mol
• Exact Mass: 795.42
• IUPAC Name: (1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethanol
• SMILES: C=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](N)([C@H](C)O)[C@@](C)(OCc3ccccc3)[C@]2(COCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
• InChI: InChI=1S/C48H57N5O4Si/c1-35(2)39-25-20-26-40(31-39)51-43-44(52-53-50)48(49,36(3)54)46(7,56-33-38-23-14-9-15-24-38)47(43,34-55-32-37-21-12-8-13-22-37)57-58(45(4,5)6,41-27-16-10-17-28-41)42-29-18-11-19-30-42/h8-31,36,43-44,51,54H,1,32-34,49H2,2-7H3/t36-,43-,44-,46-,47+,48-/m0/s1
• InChIKey: ORZPWKHNTOVRDX-UGSXKDRXSA-N
• XLogP: 8.78
• TPSA: 134.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.10
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	3
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 (1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethanol?

The IUPAC name of (1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethanol (CID 71515055) is (1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethanol.

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

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

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

The InChIKey is ORZPWKHNTOVRDX-UGSXKDRXSA-N. The full InChI is InChI=1S/C48H57N5O4Si/c1-35(2)39-25-20-26-40(31-39)51-43-44(52-53-50)48(49,36(3)54)46(7,56-33-38-23-14-9-15-24-38)47(43,34-55-32-37-21-12-8-13-22-37)57-58(45(4,5)6,41-27-16-10-17-28-41)42-29-18-11-19-30-42/h8-31,36,43-44,51,54H,1,32-34,49H2,2-7H3/t36-,43-,44-,46-,47+,48-/m0/s1.

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

(1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethanol has a molecular weight of 796.10 g/mol, XLogP of 8.78, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethanol is sourced from PubChem (CID 71515055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).