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

C29H41N5O8 — CID 90712690

IUPACbenzyl 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
SMILESCCOC(CN(C(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(CN)NC(=O)OCc1ccccc1)C(C)C)OCC
InChIInChI=1S/C29H41N5O8/c1-5-40-26(41-6-2)18-33(20(3)4)28(36)24(16-21-12-14-23(15-13-21)34(38)39)31-27(35)25(17-30)32-29(37)42-19-22-10-8-7-9-11-22/h7-15,20,24-26H,5-6,16-19,30H2,1-4H3,(H,31,35)(H,32,37)
InChIKeyRITDSYMDEUURNE-UHFFFAOYSA-N
MW587.67 g/mol
LogP2.51
Rot. Bonds17

About 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

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 (PubChem CID 90712690) has the molecular formula C29H41N5O8 and a molecular weight of 587.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID90712690
Molecular FormulaC29H41N5O8
Molecular Weight587.67 g/mol
Exact Mass587.30
IUPAC Namebenzyl 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
SMILESCCOC(CN(C(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(CN)NC(=O)OCc1ccccc1)C(C)C)OCC
InChIInChI=1S/C29H41N5O8/c1-5-40-26(41-6-2)18-33(20(3)4)28(36)24(16-21-12-14-23(15-13-21)34(38)39)31-27(35)25(17-30)32-29(37)42-19-22-10-8-7-9-11-22/h7-15,20,24-26H,5-6,16-19,30H2,1-4H3,(H,31,35)(H,32,37)
InChIKeyRITDSYMDEUURNE-UHFFFAOYSA-N
XLogP2.51
TPSA175.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.67
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 68699305
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid
CID 68695225
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
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
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 44784119
benzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate
CID 135004630

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(CN(C(=O)C(Cc1ccc([N+](=O)[O-])cc1)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]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is RITDSYMDEUURNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O8/c1-5-40-26(41-6-2)18-33(20(3)4)28(36)24(16-21-12-14-23(15-13-21)34(38)39)31-27(35)25(17-30)32-29(37)42-19-22-10-8-7-9-11-22/h7-15,20,24-26H,5-6,16-19,30H2,1-4H3,(H,31,35)(H,32,37).
What are the key properties of 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?
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 has a molecular weight of 587.67 g/mol, XLogP of 2.51, 17 rotatable bonds, 3 hydrogen bond donors, and 9 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]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90712690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).