(2S)-5-[[(3aS,4R,6R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

C45H53NO10Si — CID 100913747

IUPAC(2S)-5-[[(3aS,4R,6R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@H](OCCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1
InChIInChI=1S/C45H53NO10Si/c1-44(2,3)57(29-17-8-6-9-18-29,30-19-10-7-11-20-30)53-28-37-39-40(56-45(4,5)55-39)38(47)42(54-37)51-26-16-25-36(41(48)49)46-43(50)52-27-35-33-23-14-12-21-31(33)32-22-13-15-24-34(32)35/h6-15,17-24,35-40,42,47H,16,25-28H2,1-5H3,(H,46,50)(H,48,49)/t36-,37+,38+,39-,40+,42+/m0/s1
InChIKeySFVMOHNTLMXBHZ-RLBMAULISA-N
MW796.00 g/mol
LogP5.96
Rot. Bonds14

About (2S)-5-[[(3aS,4R,6R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

(2S)-5-[[(3aS,4R,6R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (PubChem CID 100913747) has the molecular formula C45H53NO10Si and a molecular weight of 796.00 g/mol. Its IUPAC name is (2S)-5-[[(3aS,4R,6R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(3aS,4R,6R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
PubChem CID100913747
Molecular FormulaC45H53NO10Si
Molecular Weight796.00 g/mol
Exact Mass795.34
IUPAC Name(2S)-5-[[(3aS,4R,6R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@H](OCCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1
InChIInChI=1S/C45H53NO10Si/c1-44(2,3)57(29-17-8-6-9-18-29,30-19-10-7-11-20-30)53-28-37-39-40(56-45(4,5)55-39)38(47)42(54-37)51-26-16-25-36(41(48)49)46-43(50)52-27-35-33-23-14-12-21-31(33)32-22-13-15-24-34(32)35/h6-15,17-24,35-40,42,47H,16,25-28H2,1-5H3,(H,46,50)(H,48,49)/t36-,37+,38+,39-,40+,42+/m0/s1
InChIKeySFVMOHNTLMXBHZ-RLBMAULISA-N
XLogP5.96
TPSA142.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.00
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-5-[[(3aS,4R,6R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy]hexanoic acid
CID 124522591
9H-fluoren-9-ylmethyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 58841936
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;ethane
CID 145301788
(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
CID 73054939
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
methyl 4-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 69328675

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(3aS,4R,6R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-5-[[(3aS,4R,6R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (CID 100913747) is (2S)-5-[[(3aS,4R,6R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-[[(3aS,4R,6R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-5-[[(3aS,4R,6R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is CC1(C)O[C@@H]2[C@@H](O)[C@H](OCCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1.
What is the InChIKey of (2S)-5-[[(3aS,4R,6R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The InChIKey is SFVMOHNTLMXBHZ-RLBMAULISA-N. The full InChI is InChI=1S/C45H53NO10Si/c1-44(2,3)57(29-17-8-6-9-18-29,30-19-10-7-11-20-30)53-28-37-39-40(56-45(4,5)55-39)38(47)42(54-37)51-26-16-25-36(41(48)49)46-43(50)52-27-35-33-23-14-12-21-31(33)32-22-13-15-24-34(32)35/h6-15,17-24,35-40,42,47H,16,25-28H2,1-5H3,(H,46,50)(H,48,49)/t36-,37+,38+,39-,40+,42+/m0/s1.
What are the key properties of (2S)-5-[[(3aS,4R,6R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
(2S)-5-[[(3aS,4R,6R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid has a molecular weight of 796.00 g/mol, XLogP of 5.96, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(3aS,4R,6R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 100913747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).