tert-butyl N-[(Z)-2-amino-3-[amino-[(E)-4-(5-carbamoyl-2-chloro-3-nitrophenoxy)but-2-enyl]amino]prop-2-enyl]carbamate

C19H27ClN6O6 — CID 171561507

IUPACtert-butyl N-[(Z)-2-amino-3-[amino-[(E)-4-(5-carbamoyl-2-chloro-3-nitrophenoxy)but-2-enyl]amino]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(N)=C/N(N)C/C=C/COc1cc(C(N)=O)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C19H27ClN6O6/c1-19(2,3)32-18(28)24-10-13(21)11-25(23)6-4-5-7-31-15-9-12(17(22)27)8-14(16(15)20)26(29)30/h4-5,8-9,11H,6-7,10,21,23H2,1-3H3,(H2,22,27)(H,24,28)/b5-4+,13-11-
InChIKeyZDRYGISXVXGDQG-ZBVQHLLQSA-N
MW470.91 g/mol
LogP1.78
Rot. Bonds10

About tert-butyl N-[(Z)-2-amino-3-[amino-[(E)-4-(5-carbamoyl-2-chloro-3-nitrophenoxy)but-2-enyl]amino]prop-2-enyl]carbamate

tert-butyl N-[(Z)-2-amino-3-[amino-[(E)-4-(5-carbamoyl-2-chloro-3-nitrophenoxy)but-2-enyl]amino]prop-2-enyl]carbamate (PubChem CID 171561507) has the molecular formula C19H27ClN6O6 and a molecular weight of 470.91 g/mol. Its IUPAC name is tert-butyl N-[(Z)-2-amino-3-[amino-[(E)-4-(5-carbamoyl-2-chloro-3-nitrophenoxy)but-2-enyl]amino]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-2-amino-3-[amino-[(E)-4-(5-carbamoyl-2-chloro-3-nitrophenoxy)but-2-enyl]amino]prop-2-enyl]carbamate
PubChem CID171561507
Molecular FormulaC19H27ClN6O6
Molecular Weight470.91 g/mol
Exact Mass470.17
IUPAC Nametert-butyl N-[(Z)-2-amino-3-[amino-[(E)-4-(5-carbamoyl-2-chloro-3-nitrophenoxy)but-2-enyl]amino]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(N)=C/N(N)C/C=C/COc1cc(C(N)=O)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C19H27ClN6O6/c1-19(2,3)32-18(28)24-10-13(21)11-25(23)6-4-5-7-31-15-9-12(17(22)27)8-14(16(15)20)26(29)30/h4-5,8-9,11H,6-7,10,21,23H2,1-3H3,(H2,22,27)(H,24,28)/b5-4+,13-11-
InChIKeyZDRYGISXVXGDQG-ZBVQHLLQSA-N
XLogP1.78
TPSA189.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

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tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate
CID 131999827
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CID 155588880
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tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate
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ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-2-amino-3-[amino-[(E)-4-(5-carbamoyl-2-chloro-3-nitrophenoxy)but-2-enyl]amino]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-2-amino-3-[amino-[(E)-4-(5-carbamoyl-2-chloro-3-nitrophenoxy)but-2-enyl]amino]prop-2-enyl]carbamate (CID 171561507) is tert-butyl N-[(Z)-2-amino-3-[amino-[(E)-4-(5-carbamoyl-2-chloro-3-nitrophenoxy)but-2-enyl]amino]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-2-amino-3-[amino-[(E)-4-(5-carbamoyl-2-chloro-3-nitrophenoxy)but-2-enyl]amino]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-2-amino-3-[amino-[(E)-4-(5-carbamoyl-2-chloro-3-nitrophenoxy)but-2-enyl]amino]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(N)=C/N(N)C/C=C/COc1cc(C(N)=O)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of tert-butyl N-[(Z)-2-amino-3-[amino-[(E)-4-(5-carbamoyl-2-chloro-3-nitrophenoxy)but-2-enyl]amino]prop-2-enyl]carbamate?
The InChIKey is ZDRYGISXVXGDQG-ZBVQHLLQSA-N. The full InChI is InChI=1S/C19H27ClN6O6/c1-19(2,3)32-18(28)24-10-13(21)11-25(23)6-4-5-7-31-15-9-12(17(22)27)8-14(16(15)20)26(29)30/h4-5,8-9,11H,6-7,10,21,23H2,1-3H3,(H2,22,27)(H,24,28)/b5-4+,13-11-.
What are the key properties of tert-butyl N-[(Z)-2-amino-3-[amino-[(E)-4-(5-carbamoyl-2-chloro-3-nitrophenoxy)but-2-enyl]amino]prop-2-enyl]carbamate?
tert-butyl N-[(Z)-2-amino-3-[amino-[(E)-4-(5-carbamoyl-2-chloro-3-nitrophenoxy)but-2-enyl]amino]prop-2-enyl]carbamate has a molecular weight of 470.91 g/mol, XLogP of 1.78, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-2-amino-3-[amino-[(E)-4-(5-carbamoyl-2-chloro-3-nitrophenoxy)but-2-enyl]amino]prop-2-enyl]carbamate is sourced from PubChem (CID 171561507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).