[(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate

C57H65Cl4N5O12 — CID 71584395

IUPAC[(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate
SMILESCOc1ccc(C[C@@H](NC(=O)/C=C/C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](CCCN=[N+]=[N-])CNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)[C@H]2OC(C)(C)O[C@@H]2c2ccccc2)C(=O)OCC(Cl)(Cl)Cl)cc1Cl
InChIInChI=1S/C57H65Cl4N5O12/c1-34(2)28-48(76-52(68)38(18-15-27-64-66-62)31-63-55(71)73-32-43-41-21-12-10-19-39(41)40-20-11-13-22-42(40)43)54(70)75-46(35(3)50-51(78-56(4,5)77-50)37-16-8-7-9-17-37)23-14-24-49(67)65-45(53(69)74-33-57(59,60)61)30-36-25-26-47(72-6)44(58)29-36/h7-14,16-17,19-22,24-26,29,34-35,38,43,45-46,48,50-51H,15,18,23,27-28,30-33H2,1-6H3,(H,63,71)(H,65,67)/b24-14+/t35-,38-,45+,46-,48-,50+,51+/m0/s1
InChIKeyBWQZKGJDQAVJOT-MODUPRBFSA-N
MW1153.98 g/mol
LogP11.88
Rot. Bonds26

About [(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate

[(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate (PubChem CID 71584395) has the molecular formula C57H65Cl4N5O12 and a molecular weight of 1153.98 g/mol. Its IUPAC name is [(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate.

Molecular Properties

Compound Name[(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate
PubChem CID71584395
Molecular FormulaC57H65Cl4N5O12
Molecular Weight1153.98 g/mol
Exact Mass1151.34
IUPAC Name[(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate
SMILESCOc1ccc(C[C@@H](NC(=O)/C=C/C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](CCCN=[N+]=[N-])CNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)[C@H]2OC(C)(C)O[C@@H]2c2ccccc2)C(=O)OCC(Cl)(Cl)Cl)cc1Cl
InChIInChI=1S/C57H65Cl4N5O12/c1-34(2)28-48(76-52(68)38(18-15-27-64-66-62)31-63-55(71)73-32-43-41-21-12-10-19-39(41)40-20-11-13-22-42(40)43)54(70)75-46(35(3)50-51(78-56(4,5)77-50)37-16-8-7-9-17-37)23-14-24-49(67)65-45(53(69)74-33-57(59,60)61)30-36-25-26-47(72-6)44(58)29-36/h7-14,16-17,19-22,24-26,29,34-35,38,43,45-46,48,50-51H,15,18,23,27-28,30-33H2,1-6H3,(H,63,71)(H,65,67)/b24-14+/t35-,38-,45+,46-,48-,50+,51+/m0/s1
InChIKeyBWQZKGJDQAVJOT-MODUPRBFSA-N
XLogP11.88
TPSA222.78 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.98
LogP ≤ 511.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Analyze [(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate with MolForge

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Related Compounds

[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate
CID 71583254
3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid
CID 88631721
[(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate
CID 18725273
tert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate
CID 11179458
tert-butyl (2E,5S,6R,7E)-5-[(2S)-2-[(2R)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methylpropanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate
CID 11343483
tert-butyl (2E,5S,6R,7E)-8-[4-(azidomethyl)phenyl]-5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate
CID 139366606
(2S)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 25146063
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 11386214
9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 2426822
9H-fluoren-9-ylmethyl N-[(5S)-10-azido-5-methyl-6-oxodecyl]carbamate
CID 161115068
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
CID 170882468
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate?
The IUPAC name of [(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate (CID 71584395) is [(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate.
What is the SMILES notation for [(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate?
The canonical SMILES for [(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate is COc1ccc(C[C@@H](NC(=O)/C=C/C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](CCCN=[N+]=[N-])CNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)[C@H]2OC(C)(C)O[C@@H]2c2ccccc2)C(=O)OCC(Cl)(Cl)Cl)cc1Cl.
What is the InChIKey of [(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate?
The InChIKey is BWQZKGJDQAVJOT-MODUPRBFSA-N. The full InChI is InChI=1S/C57H65Cl4N5O12/c1-34(2)28-48(76-52(68)38(18-15-27-64-66-62)31-63-55(71)73-32-43-41-21-12-10-19-39(41)40-20-11-13-22-42(40)43)54(70)75-46(35(3)50-51(78-56(4,5)77-50)37-16-8-7-9-17-37)23-14-24-49(67)65-45(53(69)74-33-57(59,60)61)30-36-25-26-47(72-6)44(58)29-36/h7-14,16-17,19-22,24-26,29,34-35,38,43,45-46,48,50-51H,15,18,23,27-28,30-33H2,1-6H3,(H,63,71)(H,65,67)/b24-14+/t35-,38-,45+,46-,48-,50+,51+/m0/s1.
What are the key properties of [(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate?
[(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate has a molecular weight of 1153.98 g/mol, XLogP of 11.88, 26 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate is sourced from PubChem (CID 71584395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).