benzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C29H37F5N4O6 — CID 90933612

IUPACbenzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCOC(CN(C(=O)C(Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)C(CN)NC(=O)OCc1ccccc1)C(C)C)OCC
InChIInChI=1S/C29H37F5N4O6/c1-5-42-21(43-6-2)14-38(16(3)4)28(40)19(12-18-22(30)24(32)26(34)25(33)23(18)31)36-27(39)20(13-35)37-29(41)44-15-17-10-8-7-9-11-17/h7-11,16,19-21H,5-6,12-15,35H2,1-4H3,(H,36,39)(H,37,41)
InChIKeyXKFQJFJWDFLNCV-UHFFFAOYSA-N
MW632.63 g/mol
LogP3.30
Rot. Bonds16

About benzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 90933612) has the molecular formula C29H37F5N4O6 and a molecular weight of 632.63 g/mol. Its IUPAC name is benzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID90933612
Molecular FormulaC29H37F5N4O6
Molecular Weight632.63 g/mol
Exact Mass632.26
IUPAC Namebenzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCOC(CN(C(=O)C(Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)C(CN)NC(=O)OCc1ccccc1)C(C)C)OCC
InChIInChI=1S/C29H37F5N4O6/c1-5-42-21(43-6-2)14-38(16(3)4)28(40)19(12-18-22(30)24(32)26(34)25(33)23(18)31)36-27(39)20(13-35)37-29(41)44-15-17-10-8-7-9-11-17/h7-11,16,19-21H,5-6,12-15,35H2,1-4H3,(H,36,39)(H,37,41)
InChIKeyXKFQJFJWDFLNCV-UHFFFAOYSA-N
XLogP3.30
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.63
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 90712690
benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2-fluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate
CID 131727859
benzyl N-[3-[(2,4-dichlorophenyl)sulfonylamino]-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 123240851
[3-amino-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 69452571
[3-amino-1-[[1-[2,2-diethoxyethyl(methyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 69448240
benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2,2-difluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate
CID 123559220
benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 59065878
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl N-[(2S)-3-amino-1-(benzylamino)-1-oxopropan-2-yl]carbamate
CID 24854322
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 90933612) is benzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCOC(CN(C(=O)C(Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)C(CN)NC(=O)OCc1ccccc1)C(C)C)OCC.
What is the InChIKey of benzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is XKFQJFJWDFLNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F5N4O6/c1-5-42-21(43-6-2)14-38(16(3)4)28(40)19(12-18-22(30)24(32)26(34)25(33)23(18)31)36-27(39)20(13-35)37-29(41)44-15-17-10-8-7-9-11-17/h7-11,16,19-21H,5-6,12-15,35H2,1-4H3,(H,36,39)(H,37,41).
What are the key properties of benzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 632.63 g/mol, XLogP of 3.30, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90933612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).