tert-butyl N-[1-[(2S)-1-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate

C49H58F2N4O6Si — CID 10887420

IUPACtert-butyl N-[1-[(2S)-1-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccn([C@@H](Cc2ccc(F)c(F)c2)C(=O)N[C@@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)CO[Si](C)(C)C(C)(C)C)c1=O
InChIInChI=1S/C49H58F2N4O6Si/c1-47(2,3)61-46(59)53-41-25-18-30-55(45(41)58)42(32-34-26-28-39(50)40(51)31-34)44(57)52-38(33-60-62(7,8)48(4,5)6)27-29-43(56)54-49(35-19-12-9-13-20-35,36-21-14-10-15-22-36)37-23-16-11-17-24-37/h9-26,28,30-31,38,42H,27,29,32-33H2,1-8H3,(H,52,57)(H,53,59)(H,54,56)/t38-,42-/m0/s1
InChIKeyKCQCJCLSCYDYJN-PIFUBOJPSA-N
MW865.11 g/mol
LogP9.65
Rot. Bonds16

About tert-butyl N-[1-[(2S)-1-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate

tert-butyl N-[1-[(2S)-1-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate (PubChem CID 10887420) has the molecular formula C49H58F2N4O6Si and a molecular weight of 865.11 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-1-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2S)-1-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate
PubChem CID10887420
Molecular FormulaC49H58F2N4O6Si
Molecular Weight865.11 g/mol
Exact Mass864.41
IUPAC Nametert-butyl N-[1-[(2S)-1-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccn([C@@H](Cc2ccc(F)c(F)c2)C(=O)N[C@@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)CO[Si](C)(C)C(C)(C)C)c1=O
InChIInChI=1S/C49H58F2N4O6Si/c1-47(2,3)61-46(59)53-41-25-18-30-55(45(41)58)42(32-34-26-28-39(50)40(51)31-34)44(57)52-38(33-60-62(7,8)48(4,5)6)27-29-43(56)54-49(35-19-12-9-13-20-35,36-21-14-10-15-22-36)37-23-16-11-17-24-37/h9-26,28,30-31,38,42H,27,29,32-33H2,1-8H3,(H,52,57)(H,53,59)(H,54,56)/t38-,42-/m0/s1
InChIKeyKCQCJCLSCYDYJN-PIFUBOJPSA-N
XLogP9.65
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.11
LogP ≤ 59.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[(2S)-1-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate with MolForge

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Related Compounds

ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10887400
[1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]carbamic acid
CID 18672180
ethyl (E,4S)-4-[[(2S)-3-cyclohexyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 11007272
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
ethyl (E,4S)-4-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]acetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10908620
tert-butyl (2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-phenylpropanoate
CID 58674951
tert-butyl N-[(1S)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-oxo-2H-furan-2-yl]-4-oxo-4-(tritylamino)butyl]carbamate
CID 177401256
tert-butyl N-[4-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]phenyl]carbamate
CID 86894203
(2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine
CID 11686302
2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol
CID 139967661
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid
CID 174936293
[[(E,4S)-7-ethoxy-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-oxohept-5-enoyl]amino]thallium
CID 153014986

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-1-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2S)-1-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate (CID 10887420) is tert-butyl N-[1-[(2S)-1-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2S)-1-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2S)-1-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cccn([C@@H](Cc2ccc(F)c(F)c2)C(=O)N[C@@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)CO[Si](C)(C)C(C)(C)C)c1=O.
What is the InChIKey of tert-butyl N-[1-[(2S)-1-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate?
The InChIKey is KCQCJCLSCYDYJN-PIFUBOJPSA-N. The full InChI is InChI=1S/C49H58F2N4O6Si/c1-47(2,3)61-46(59)53-41-25-18-30-55(45(41)58)42(32-34-26-28-39(50)40(51)31-34)44(57)52-38(33-60-62(7,8)48(4,5)6)27-29-43(56)54-49(35-19-12-9-13-20-35,36-21-14-10-15-22-36)37-23-16-11-17-24-37/h9-26,28,30-31,38,42H,27,29,32-33H2,1-8H3,(H,52,57)(H,53,59)(H,54,56)/t38-,42-/m0/s1.
What are the key properties of tert-butyl N-[1-[(2S)-1-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate?
tert-butyl N-[1-[(2S)-1-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate has a molecular weight of 865.11 g/mol, XLogP of 9.65, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2S)-1-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate is sourced from PubChem (CID 10887420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).