(2R,3R,4R,5R)-N,N'-bis[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydroxy-2,5-bis[(2-iodophenyl)methoxy]hexanediamide

C50H66I2N2O8Si2 — CID 11513645

About (2R,3R,4R,5R)-N,N'-bis[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydroxy-2,5-bis[(2-iodophenyl)methoxy]hexanediamide

(2R,3R,4R,5R)-N,N'-bis[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydroxy-2,5-bis[(2-iodophenyl)methoxy]hexanediamide (PubChem CID 11513645) has the molecular formula C50H66I2N2O8Si2 and a molecular weight of 1133.06 g/mol. Its IUPAC name is (2R,3R,4R,5R)-N,N'-bis[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydroxy-2,5-bis[(2-iodophenyl)methoxy]hexanediamide.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-N,N'-bis[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydroxy-2,5-bis[(2-iodophenyl)methoxy]hexanediamide
• PubChem CID: 11513645
• Molecular Formula: C50H66I2N2O8Si2
• Molecular Weight: 1133.06 g/mol
• Exact Mass: 1132.24
• IUPAC Name: (2R,3R,4R,5R)-N,N'-bis[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydroxy-2,5-bis[(2-iodophenyl)methoxy]hexanediamide
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc1ccccc1I)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1I)C(=O)N[C@H]1c2ccccc2C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C50H66I2N2O8Si2/c1-49(2,3)63(7,8)61-39-27-31-19-11-15-23-35(31)41(39)53-47(57)45(59-29-33-21-13-17-25-37(33)51)43(55)44(56)46(60-30-34-22-14-18-26-38(34)52)48(58)54-42-36-24-16-12-20-32(36)28-40(42)62-64(9,10)50(4,5)6/h11-26,39-46,55-56H,27-30H2,1-10H3,(H,53,57)(H,54,58)/t39-,40-,41+,42+,43-,44-,45-,46-/m1/s1
• InChIKey: KODRRBDQUFZKJH-OEWFRHETSA-N
• XLogP: 9.70
• TPSA: 135.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.06
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-N,N'-bis[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydroxy-2,5-bis[(2-iodophenyl)methoxy]hexanediamide?

The IUPAC name of (2R,3R,4R,5R)-N,N'-bis[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydroxy-2,5-bis[(2-iodophenyl)methoxy]hexanediamide (CID 11513645) is (2R,3R,4R,5R)-N,N'-bis[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydroxy-2,5-bis[(2-iodophenyl)methoxy]hexanediamide.

What is the SMILES notation for (2R,3R,4R,5R)-N,N'-bis[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydroxy-2,5-bis[(2-iodophenyl)methoxy]hexanediamide?

The canonical SMILES for (2R,3R,4R,5R)-N,N'-bis[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydroxy-2,5-bis[(2-iodophenyl)methoxy]hexanediamide is CC(C)(C)[Si](C)(C)O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc1ccccc1I)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1I)C(=O)N[C@H]1c2ccccc2C[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2R,3R,4R,5R)-N,N'-bis[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydroxy-2,5-bis[(2-iodophenyl)methoxy]hexanediamide?

The InChIKey is KODRRBDQUFZKJH-OEWFRHETSA-N. The full InChI is InChI=1S/C50H66I2N2O8Si2/c1-49(2,3)63(7,8)61-39-27-31-19-11-15-23-35(31)41(39)53-47(57)45(59-29-33-21-13-17-25-37(33)51)43(55)44(56)46(60-30-34-22-14-18-26-38(34)52)48(58)54-42-36-24-16-12-20-32(36)28-40(42)62-64(9,10)50(4,5)6/h11-26,39-46,55-56H,27-30H2,1-10H3,(H,53,57)(H,54,58)/t39-,40-,41+,42+,43-,44-,45-,46-/m1/s1.

What are the key properties of (2R,3R,4R,5R)-N,N'-bis[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydroxy-2,5-bis[(2-iodophenyl)methoxy]hexanediamide?

(2R,3R,4R,5R)-N,N'-bis[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydroxy-2,5-bis[(2-iodophenyl)methoxy]hexanediamide has a molecular weight of 1133.06 g/mol, XLogP of 9.70, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-N,N'-bis[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydroxy-2,5-bis[(2-iodophenyl)methoxy]hexanediamide is sourced from PubChem (CID 11513645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).