tert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate

C46H44N2O6 — CID 51341204

IUPACtert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate
SMILESCc1ccc(C(OC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(C)cc2)cc1
InChIInChI=1S/C46H44N2O6/c1-29-18-22-31(23-19-29)42(32-24-20-30(2)21-25-32)53-43(49)40(26-33-27-48(45(51)54-46(3,4)5)41-17-11-10-12-34(33)41)47-44(50)52-28-39-37-15-8-6-13-35(37)36-14-7-9-16-38(36)39/h6-25,27,39-40,42H,26,28H2,1-5H3,(H,47,50)/t40-/m0/s1
InChIKeyLQKDTJANZPLQIB-FAIXQHPJSA-N
MW720.87 g/mol
LogP9.82
Rot. Bonds9

About tert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate (PubChem CID 51341204) has the molecular formula C46H44N2O6 and a molecular weight of 720.87 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate
PubChem CID51341204
Molecular FormulaC46H44N2O6
Molecular Weight720.87 g/mol
Exact Mass720.32
IUPAC Nametert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate
SMILESCc1ccc(C(OC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(C)cc2)cc1
InChIInChI=1S/C46H44N2O6/c1-29-18-22-31(23-19-29)42(32-24-20-30(2)21-25-32)53-43(49)40(26-33-27-48(45(51)54-46(3,4)5)41-17-11-10-12-34(33)41)47-44(50)52-28-39-37-15-8-6-13-35(37)36-14-7-9-16-38(36)39/h6-25,27,39-40,42H,26,28H2,1-5H3,(H,47,50)/t40-/m0/s1
InChIKeyLQKDTJANZPLQIB-FAIXQHPJSA-N
XLogP9.82
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-3-oxopropyl]indole-1-carboxylate
CID 51341169
tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate
CID 59254479
tert-butyl 3-[(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate
CID 100966744
tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate
CID 174358525
tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate
CID 68882684
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175675742
(2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155905051
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid
CID 172529576
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 129011256
(5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid
CID 91825818
(5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 155906597
bis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 51341183

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate (CID 51341204) is tert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate is Cc1ccc(C(OC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(C)cc2)cc1.
What is the InChIKey of tert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate?
The InChIKey is LQKDTJANZPLQIB-FAIXQHPJSA-N. The full InChI is InChI=1S/C46H44N2O6/c1-29-18-22-31(23-19-29)42(32-24-20-30(2)21-25-32)53-43(49)40(26-33-27-48(45(51)54-46(3,4)5)41-17-11-10-12-34(33)41)47-44(50)52-28-39-37-15-8-6-13-35(37)36-14-7-9-16-38(36)39/h6-25,27,39-40,42H,26,28H2,1-5H3,(H,47,50)/t40-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate?
tert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate has a molecular weight of 720.87 g/mol, XLogP of 9.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 51341204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).